(3S,4S)-4-(pyridin-2-yl)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 607006
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1sccc1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)NCc1cccs1
• InChI: InChI=1S/C17H19N3O3S/c21-16(19-8-12-4-3-7-24-12)11-20-9-13(14(10-20)17(22)23)15-5-1-2-6-18-15/h1-7,13-14H,8-11H2,(H,19,21)(H,22,23)/t13-,14-/m1/s1
• InChIKey: FXAORZVMTVLXPP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7036116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5933278
• LogD (pH = 7.4): -1.8755065
• Log P: -1.6016965
• 摩尔折射率: 89.8558 cm^3
• 极化性: 34.96729 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.17
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6