![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI) Featured duab](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 641.75 ib | - |
| Boiling Point (Predicted) | 768.7 ± 60.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.237 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 14.50 ± 0.40 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7
Isomeric SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI = 1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5- 11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44) 47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31/,32+/m
InChI Key
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Lwm lub npe rau cov khoom no
1-Pyrrolidinecarboxylic acid, 2-[[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
| Kub |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.00 x 106 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 7.70 x 105 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 7.70 x 105 | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 8.29 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 8.29 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 8.289 ± 0.729 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 4.7 x 10-6 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.7 x 10-6 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 7.3 x 10-9 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 641.75 ib | ||
| pKa | 14.50 ± 0.40 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -3.24 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 7.42 x 10-25 dr hab | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.237 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 518.4 ± 3.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 12 | (1) ACD | |
| H Txais | 7 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 8 | (1) ACD | |
| logP | 8.289 ± 0.729 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 641.75 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 77.5a 2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Boiling Point | 768.7 ± 60.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 117.42 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 418.7 ± 32.9 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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