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

• ChemBase编号: 431754
• 分子式: C28H33N3OS
• 平均质量: 459.64612
• 单一同位素质量: 459.23443369
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(SC)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc(cc1)SC
• InChI: InChI=1S/C28H33N3OS/c1-29-28(32)27-17-24(30-18-21-13-15-25(33-2)16-14-21)19-31(27)20-26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24,26-27,30H,17-20H2,1-2H3,(H,29,32)/t24-,27-/m0/s1
• InChIKey: TWUVYSHPXLGKKS-IGKIAQTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.798594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1153752
• LogD (pH = 7.4): 2.9223588
• Log P: 4.745242
• 摩尔折射率: 139.1336 cm^3
• 极化性: 54.48745 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.09
• LOG S: -4.79
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8