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

• ChemBase编号: 642681
• 分子式: C29H32ClN3O3S
• 平均质量: 538.10068
• 单一同位素质量: 537.18529058
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H32ClN3O3S/c1-37-25-8-5-21(6-9-25)16-32-24-15-26(33(18-24)17-22-3-2-4-23(30)13-22)29(34)31-12-11-20-7-10-27-28(14-20)36-19-35-27/h2-10,13-14,24,26,32H,11-12,15-19H2,1H3,(H,31,34)/t24-,26+/m1/s1
• InChIKey: IWEHTAXADMIOFD-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.636959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0720017
• LogD (pH = 7.4): 3.421585
• Log P: 5.198217
• 摩尔折射率: 149.7513 cm^3
• 极化性: 58.825275 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: 5.67
• LOG S: -5.21
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9