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

• ChemBase编号: 842439
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: N1(C(=O)c2cn(c(=O)cc2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O6/c1-20-7-12(3-5-17(20)22)18(23)21-8-13(14(9-21)19(24)25)11-2-4-15-16(6-11)27-10-26-15/h2-7,13-14H,8-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: GQBKQIINBJPYIS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.841435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4397678
• LogD (pH = 7.4): -3.020422
• Log P: 0.22246106
• 摩尔折射率: 94.5172 cm^3
• 极化性: 35.985325 Å^3
• 极化表面积: 96.38 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: 1
• Log P: 0.23
• LOG S: -3.41
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 3