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

• ChemBase编号: 684008
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(c2c(C)cccc2)CN(CC1)CCNC(=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-15-4-2-3-5-19(15)18-10-12-23(14-18)13-11-22-20(24)16-6-8-17(9-7-16)21(25)26/h2-9,18H,10-14H2,1H3,(H,22,24)(H,25,26)
• InChIKey: PKGUKPOWTWFPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}carbamoyl)benzoic acid
• IUPAC传统名: 4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}carbamoyl)benzoic acid
• 别名: 4-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)carbonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6761394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40933034
• LogD (pH = 7.4): 0.38686377
• Log P: 0.41219503
• 摩尔折射率: 102.4572 cm^3
• 极化性: 38.609745 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.08
• LOG S: -4.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6