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

• ChemBase编号: 616041
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(SC)cc1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C19H31N3OS/c1-13(2)21-19(23)18-10-16(12-22(18)14(3)4)20-11-15-6-8-17(24-5)9-7-15/h6-9,13-14,16,18,20H,10-12H2,1-5H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: FSYFGTGNPOMCNL-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.688954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6072641
• LogD (pH = 7.4): 0.9859305
• Log P: 2.7800972
• 摩尔折射率: 103.5342 cm^3
• 极化性: 40.8551 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -2.48
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4