3-{[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 440912
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H23NO3/c1-14-8-15(2)10-19(9-14)20(23)22-7-6-17(13-22)11-16-4-3-5-18(12-16)21(24)25/h3-5,8-10,12,17H,6-7,11,13H2,1-2H3,(H,24,25)
• InChIKey: NCMUNFYMKQWAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(3,5-dimethylbenzoyl)-3-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8382137
• LogD (pH = 7.4): 1.1719488
• Log P: 4.3048067
• 摩尔折射率: 98.977 cm^3
• 极化性: 37.08154 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.65
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4