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

• ChemBase编号: 817692
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)Cc1c(SC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1SC)NC(=O)CO
• InChI: InChI=1S/C17H25N3O3S/c1-3-18-17(23)14-8-13(19-16(22)11-21)10-20(14)9-12-6-4-5-7-15(12)24-2/h4-7,13-14,21H,3,8-11H2,1-2H3,(H,18,23)(H,19,22)/t13-,14+/m1/s1
• InChIKey: STIUWMSSGORLHH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.553905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0293947
• LogD (pH = 7.4): 0.0863308
• Log P: 0.15915734
• 摩尔折射率: 96.3194 cm^3
• 极化性: 37.47132 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.09
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7