2-{1-[(dimethylcarbamoyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 529566
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C(=O)(CN1CC(c2c(C(=O)O)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-16(2)14(18)10-17-8-7-11(9-17)12-5-3-4-6-13(12)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)
• InChIKey: WGDRQWRYBJOPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethylcarbamoyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(dimethylcarbamoyl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[2-(dimethylamino)-2-oxoethyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6223173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8345562
• LogD (pH = 7.4): -1.9308829
• Log P: -1.8345447
• 摩尔折射率: 77.0521 cm^3
• 极化性: 29.323458 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4