(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 702623
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(SC)cc1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C25H33N3O3S/c1-17(2)28-15-20(27-14-19-4-7-21(32-3)8-5-19)13-22(28)25(29)26-11-10-18-6-9-23-24(12-18)31-16-30-23/h4-9,12,17,20,22,27H,10-11,13-16H2,1-3H3,(H,26,29)/t20-,22+/m1/s1
• InChIKey: HOEAWEGHWUUUAX-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.257328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29235828
• LogD (pH = 7.4): 1.8520226
• Log P: 3.643082
• 摩尔折射率: 129.5013 cm^3
• 极化性: 51.056835 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -3.54
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7