2-{1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 862838
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: N1(Cc2c(cccc2C)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1c(C)cccc1C
• InChI: InChI=1S/C20H23NO2/c1-14-6-5-7-15(2)19(14)13-21-11-10-16(12-21)17-8-3-4-9-18(17)20(22)23/h3-9,16H,10-13H2,1-2H3,(H,22,23)
• InChIKey: GJWAZGJXXMVLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-[1-(2,6-dimethylbenzyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6242168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7681966
• LogD (pH = 7.4): 1.7722317
• Log P: 1.7725475
• 摩尔折射率: 94.0469 cm^3
• 极化性: 35.71179 Å^3
• 极化表面积: 40.54 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: 4.15
• LOG S: -5.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4