(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 431566
• 分子式: C27H26ClFN4OS
• 平均质量: 509.0379432
• 单一同位素质量: 508.14998837
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(Cl)ccc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H26ClFN4OS/c28-20-7-3-6-19(13-20)16-33-17-22(35-27-31-23-9-1-2-10-24(23)32-27)15-25(33)26(34)30-12-11-18-5-4-8-21(29)14-18/h1-10,13-14,22,25H,11-12,15-17H2,(H,30,34)(H,31,32)/t22-,25-/m0/s1
• InChIKey: QYTDELRIMFHZQO-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(3-chlorobenzyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.415347
• LogD (pH = 7.4): 5.723363
• Log P: 5.844335
• 摩尔折射率: 139.512 cm^3
• 极化性: 55.144672 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.31
• LOG S: -6.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8