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

• ChemBase编号: 649015
• 分子式: C23H30ClN3OS
• 平均质量: 432.0218
• 单一同位素质量: 431.17981128
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H30ClN3OS/c1-16(2)26-23(28)22-12-20(25-13-17-7-9-21(29-3)10-8-17)15-27(22)14-18-5-4-6-19(24)11-18/h4-11,16,20,22,25H,12-15H2,1-3H3,(H,26,28)/t20-,22+/m1/s1
• InChIKey: CLGODUHEYKXZCU-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2047168
• LogD (pH = 7.4): 2.5583878
• Log P: 4.335232
• 摩尔折射率: 123.7842 cm^3
• 极化性: 48.61577 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.85
• LOG S: -4.17
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6