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

• ChemBase编号: 549633
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)SC
• InChI: InChI=1S/C21H27N3OS/c1-22-21(25)20-12-18(15-24(20)14-17-6-4-3-5-7-17)23-13-16-8-10-19(26-2)11-9-16/h3-11,18,20,23H,12-15H2,1-2H3,(H,22,25)/t18-,20+/m1/s1
• InChIKey: GYTNAOGNCLIWKR-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.739658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27166054
• LogD (pH = 7.4): 1.1754556
• Log P: 2.9578044
• 摩尔折射率: 109.812 cm^3
• 极化性: 43.093357 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: 3.3
• LOG S: -2.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6