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

• ChemBase编号: 496141
• 分子式: C23H29N3OS
• 平均质量: 395.56086
• 单一同位素质量: 395.20313356
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H29N3OS/c1-24-23(27)22-13-19(25-14-16-7-9-21(28-2)10-8-16)15-26(22)20-11-17-5-3-4-6-18(17)12-20/h3-10,19-20,22,25H,11-15H2,1-2H3,(H,24,27)/t19-,22+/m1/s1
• InChIKey: CAZHJKSKKYYPJW-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09318667
• LogD (pH = 7.4): 1.5471218
• Log P: 3.346121
• 摩尔折射率: 117.5468 cm^3
• 极化性: 45.890003 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.65
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5