2-[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 339050
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H23NO3/c1-21(2,16-8-4-3-5-9-16)20(25)22-13-12-15(14-22)17-10-6-7-11-18(17)19(23)24/h3-11,15H,12-14H2,1-2H3,(H,23,24)
• InChIKey: ONDIDBNZMPISDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-[1-(2-methyl-2-phenylpropanoyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8783975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2860343
• LogD (pH = 7.4): 0.68794173
• Log P: 3.9125614
• 摩尔折射率: 97.4205 cm^3
• 极化性: 37.451866 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: 3.85
• LOG S: -4.95
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4