4-({1-[2-(dimethylcarbamoyl)ethyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 669374
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(CCN1CC(Cc2ccc(C(=O)O)cc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)CCN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-18(2)16(20)8-10-19-9-7-14(12-19)11-13-3-5-15(6-4-13)17(21)22/h3-6,14H,7-12H2,1-2H3,(H,21,22)
• InChIKey: CQGHMCOLLMASLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(dimethylcarbamoyl)ethyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[2-(dimethylcarbamoyl)ethyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(dimethylamino)-3-oxopropyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.045625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1904829
• LogD (pH = 7.4): -1.1793694
• Log P: -1.1789138
• 摩尔折射率: 86.3525 cm^3
• 极化性: 32.999954 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6