3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase编号: 534373
• 分子式: C18H20N2O6S
• 平均质量: 392.4262
• 单一同位素质量: 392.10420737
• SMILES: S(=O)(=O)(c1cc(c2c(nc(cc2)OC)OC)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: COc1ccc(c(n1)OC)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H20N2O6S/c1-25-16-6-5-15(17(19-16)26-2)12-9-13(18(21)22)11-14(10-12)27(23,24)20-7-3-4-8-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,21,22)
• InChIKey: JGCCHMSOEFELNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• 别名: 3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6507638
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5447796
• LogD (pH = 7.4): -0.9322729
• Log P: 2.3931346
• 摩尔折射率: 99.3392 cm^3
• 极化性: 39.703342 Å^3
• 极化表面积: 106.03 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: 7
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.83
• 极化表面积: 106.03 Å^2
• 可自由旋转的化学键: 5