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

• ChemBase编号: 434076
• 分子式: C18H16N2O6
• 平均质量: 356.32944
• 单一同位素质量: 356.10083624
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N2O6/c21-16-4-2-11(6-19-16)17(22)20-7-12(13(8-20)18(23)24)10-1-3-14-15(5-10)26-9-25-14/h1-6,12-13H,7-9H2,(H,19,21)(H,23,24)/t12-,13+/m0/s1
• InChIKey: DSBHBFUUIFKCLV-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7785223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7241949
• LogD (pH = 7.4): -3.273595
• Log P: -0.0012150037
• 摩尔折射率: 89.6205 cm^3
• 极化性: 34.158985 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: -0.12
• LOG S: -3.01
• 极化表面积: 108.93 Å^2
• 可自由旋转的化学键: 3