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

• ChemBase编号: 695555
• 分子式: C29H33N3O3S
• 平均质量: 503.65562
• 单一同位素质量: 503.22426293
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(SC)cc1)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3S/c1-36-25-10-7-22(8-11-25)17-31-24-16-26(32(19-24)18-23-5-3-2-4-6-23)29(33)30-14-13-21-9-12-27-28(15-21)35-20-34-27/h2-12,15,24,26,31H,13-14,16-20H2,1H3,(H,30,33)/t24-,26+/m1/s1
• InChIKey: IMRRREMQFOAAAK-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3721001
• LogD (pH = 7.4): 2.8122785
• Log P: 4.594172
• 摩尔折射率: 144.9465 cm^3
• 极化性: 56.975357 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.96
• LOG S: -4.53
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9