(2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 584314
• 分子式: C26H29ClN4OS
• 平均质量: 481.05266
• 单一同位素质量: 480.17506025
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H29ClN4OS/c1-33-24-9-7-19(8-10-24)15-29-23-13-25(26(32)30-16-21-5-3-11-28-14-21)31(18-23)17-20-4-2-6-22(27)12-20/h2-12,14,23,25,29H,13,15-18H2,1H3,(H,30,32)/t23-,25-/m0/s1
• InChIKey: OJZQNVWSVLOFGK-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-{[4-(methylthio)benzyl]amino}-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.516356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8752511
• LogD (pH = 7.4): 2.2912245
• Log P: 4.06865
• 摩尔折射率: 137.0725 cm^3
• 极化性: 53.62545 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -4.56
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8