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

• ChemBase编号: 790083
• 分子式: C21H26ClN3OS
• 平均质量: 403.96864
• 单一同位素质量: 403.14851115
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)SC
• InChI: InChI=1S/C21H26ClN3OS/c1-23-21(26)20-11-18(24-12-15-6-8-19(27-2)9-7-15)14-25(20)13-16-4-3-5-17(22)10-16/h3-10,18,20,24H,11-14H2,1-2H3,(H,23,26)/t18-,20+/m1/s1
• InChIKey: VYDNVLLAQKLFSZ-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43723372
• LogD (pH = 7.4): 1.7852957
• Log P: 3.561849
• 摩尔折射率: 114.6168 cm^3
• 极化性: 44.929085 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.01
• LOG S: -3.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6