C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 339.39 ib | - |
| Boiling Point (Predicted) | 549.8 ± 40.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.318 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 14.53 ± 0.40 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomeric SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI = 1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-3-1-5-15(17)16- 6-2-4-8-18(16)19/h1-8,13-14,19,22-23H, 9-12 HMO
H2/t13-,14+/m0/s1
InChI Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Lwm Lub Npe rau Cov Khoom no
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol
| 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 | 49.6 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 49.6 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 | 569 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 569 ib | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 2.53 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 2.53 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 2.534 ± 0.636 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.078 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.078 g / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 2.3 x 10-4 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-4 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 339.39 ib | ||
| pKa | 14.53 ± 0.40 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -3.10 ± 0.60 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 6.35 x 10-13 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 | 1.318 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 257.3 ± 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 | 6 | (1) ACD | |
| H Txais | 5 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 7 | (1) ACD | |
| logP | 2.534 ± 0.636 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 339.39 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 | 70.0 ua 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 | 549.8 ± 40.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 87.32 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 286.3 ± 27.3 ° 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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