2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 456386
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H19NO4/c1-12-6-7-13(10-17(12)21)18(22)20-9-8-14(11-20)15-4-2-3-5-16(15)19(23)24/h2-7,10,14,21H,8-9,11H2,1H3,(H,23,24)
• InChIKey: DDYJAZKYISUTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-[1-(3-hydroxy-4-methylbenzoyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8783956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4166368
• LogD (pH = 7.4): -0.18819055
• Log P: 3.0432515
• 摩尔折射率: 91.3157 cm^3
• 极化性: 34.095036 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.92
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3