(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 435597
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H20N2O6/c1-26-15-5-3-4-12(17(15)27-2)13-9-21(10-14(13)19(24)25)18(23)11-6-7-16(22)20-8-11/h3-8,13-14H,9-10H2,1-2H3,(H,20,22)(H,24,25)/t13-,14+/m0/s1
• InChIKey: CCYXYUKFNYLZFU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9473946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4998662
• LogD (pH = 7.4): -3.1285155
• Log P: 0.060209
• 摩尔折射率: 96.78 cm^3
• 极化性: 36.700222 Å^3
• 极化表面积: 105.17 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.01
• 极化表面积: 108.93 Å^2
• 可自由旋转的化学键: 5