2-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 620009
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C1(c2c(C)cccc2)(CN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H21NO3/c1-14-6-2-5-9-17(14)19(23)10-11-20(13-19)12-15-7-3-4-8-16(15)18(21)22/h2-9,23H,10-13H2,1H3,(H,21,22)
• InChIKey: KZOAOVYUGJWKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• 极化性: 34.625263 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2190871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25973687
• LogD (pH = 7.4): 0.25833797
• Log P: 0.2609331
• 摩尔折射率: 90.2592 cm^3

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.64