4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 523322
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-14-11-18(26-2)7-8-19(14)20(23)22-10-9-16(13-22)12-15-3-5-17(6-4-15)21(24)25/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: XGSJWXLJAKGUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1893716
• LogD (pH = 7.4): 0.514919
• Log P: 3.6337142
• 摩尔折射率: 100.399 cm^3
• 极化性: 37.841785 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.83
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5