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

• ChemBase编号: 378236
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: C1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H23NO3/c1-15-6-8-17(9-7-15)22(11-12-22)21(26)23-13-10-16(14-23)18-4-2-3-5-19(18)20(24)25/h2-9,16H,10-14H2,1H3,(H,24,25)
• InChIKey: NZJJOIDUZWPSOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8783958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3357298
• LogD (pH = 7.4): 0.7376372
• Log P: 3.962257
• 摩尔折射率: 100.6595 cm^3
• 极化性: 38.486988 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: 3.88
• LOG S: -5.06
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4