(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 522292
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c([nH]c(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O6/c1-10-5-17(23)21-11(2)18(10)19(24)22-7-13(14(8-22)20(25)26)12-3-4-15-16(6-12)28-9-27-15/h3-6,13-14H,7-9H2,1-2H3,(H,21,23)(H,25,26)/t13-,14+/m0/s1
• InChIKey: PFTQGXJOLXVQIB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8999043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1616184
• LogD (pH = 7.4): -2.769539
• Log P: 0.44421896
• 摩尔折射率: 99.7216 cm^3
• 极化性: 37.8133 Å^3
• 极化表面积: 105.17 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 108.93 Å^2
• 可自由旋转的化学键: 3