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

• ChemBase编号: 791073
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C15H23N3OS/c1-17-10-12(16)8-14(17)15(19)18(2)9-11-5-4-6-13(7-11)20-3/h4-7,12,14H,8-10,16H2,1-3H3/t12-,14-/m0/s1
• InChIKey: FHLSRKMGVJZANX-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2316816
• LogD (pH = 7.4): -0.92552114
• Log P: 1.0244269
• 摩尔折射率: 85.3215 cm^3
• 极化性: 33.477848 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.99
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4