4-({1-[(3-methoxyphenyl)carbamoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 522495
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-26-18-4-2-3-17(12-18)21-20(25)22-10-9-15(13-22)11-14-5-7-16(8-6-14)19(23)24/h2-8,12,15H,9-11,13H2,1H3,(H,21,25)(H,23,24)
• InChIKey: RDTJDPYLSLYLSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.729475
• LogD (pH = 7.4): 0.05502108
• Log P: 3.1738174
• 摩尔折射率: 99.8191 cm^3
• 极化性: 37.425716 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.75
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5