(3S,4R)-1-(4-hydroxybenzoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 453810
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H16N2O4/c20-13-5-3-11(4-6-13)16(21)19-9-14(15(10-19)17(22)23)12-2-1-7-18-8-12/h1-8,14-15,20H,9-10H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: BBQWNQRXMQYZHF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-hydroxybenzoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-hydroxybenzoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-hydroxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.601844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60102683
• LogD (pH = 7.4): -2.1855779
• Log P: 0.028471485
• 摩尔折射率: 82.9473 cm^3
• 极化性: 31.48865 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -0.97
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3