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

• ChemBase编号: 515291
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O6/c1-10-4-15(22)12(6-20-10)18(23)21-7-13(14(8-21)19(24)25)11-2-3-16-17(5-11)27-9-26-16/h2-6,13-14H,7-9H2,1H3,(H,20,22)(H,24,25)/t13-,14+/m0/s1
• InChIKey: ZTQOJHZOKZNEKT-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7165227
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1729188
• LogD (pH = 7.4): -2.688817
• Log P: 0.60993665
• 摩尔折射率: 95.0858 cm^3
• 极化性: 35.985325 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: 0.05
• LOG S: -3.25
• 极化表面积: 108.93 Å^2
• 可自由旋转的化学键: 3