(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 570896
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H16N2O4/c20-15-12(7-4-8-18-15)16(21)19-9-13(14(10-19)17(22)23)11-5-2-1-3-6-11/h1-8,13-14H,9-10H2,(H,18,20)(H,22,23)/t13-,14+/m0/s1
• InChIKey: NWQIJEKWMLOLLG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-hydroxypyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7592757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5338212
• LogD (pH = 7.4): -1.0049843
• Log P: 2.2776842
• 摩尔折射率: 83.2608 cm^3
• 极化性: 31.498268 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: 0.13
• LOG S: -2.9
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3