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

• ChemBase编号: 324803
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(SC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1SC)N
• InChI: InChI=1S/C15H23N3OS/c1-3-17-15(19)13-8-12(16)10-18(13)9-11-6-4-5-7-14(11)20-2/h4-7,12-13H,3,8-10,16H2,1-2H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: NPTNSMUWWKKAOQ-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.633302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.992012
• LogD (pH = 7.4): -0.7859284
• Log P: 1.1575588
• 摩尔折射率: 85.1734 cm^3
• 极化性: 33.47897 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5