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C38H49NO7 1- Pyrrolidinedodecanoic acid, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 631.80 ib | - |
| Boiling Point (Predicted) | 779.4 ± 60.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.154 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 4.78 ± 0.10 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(O)CCCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C= C4
Isomeric SMILES C(OC[C@H]1N(C(CCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3) = CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI = 1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-1) 1-15-29,31-20-24-35(45-2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32- 33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
InChI Key
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Lwm Lub Npe rau Cov Khoom no
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (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 | 2.46 x 105 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.46 x 105 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.42 x 105 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.11 x 105 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 9 2400 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 14 000 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1510 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 192 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 58.6 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 45.3 ib | 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 | 2.52 x 105 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 2.51 x 105 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 2.47 x 105 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 2.16 x 105 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 9 4500 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 14300 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 1550 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 196 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 59.9 ua | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 46.3 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 7.40 Nws | pH 1; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 7.40 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 7.39 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 7.33 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 6.97 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 6.15 | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 5.19 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 4.29 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 3.77 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 3.66 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 7.397 ± 0.598 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.3 x 10-4 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-4 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-4 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-4 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.5 x 10-4 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.5 x 10-4 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.3 x 10-3 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.021 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.17 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.55 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.69 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-3 g / L | Unbuffered Dej pH 5.73; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 2.1 x 10-7 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.1 x 10-7 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.1 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.1 x 10-7 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.4 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.5 x 10-7 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.6 x 10-6 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.4 x 10-5 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.7 x 10-4 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.7 x 10-4 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.1 x 10-3 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.1 x 10-6 mol / L | Unbuffered Dej pH 5.73; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 631.80 ib | ||
| pKa | 4.78 ± 0.10 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -2.31 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 1.42 x 10-25 Torr | 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 | 1.154 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 547.3 ± 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 | 20 | (1) ACD | |
| H Txais | 8 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 10 | (1) ACD | |
| logP | 7.397 ± 0.598 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 631.80 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 | 106 A2 | (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 | 779.4 ± 60.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 118.97 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 425.2 ± 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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