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

• ChemBase编号: 455626
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)C(CC)(C)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O)(C)C
• InChI: InChI=1S/C18H25NO3/c1-4-18(2,3)17(22)19-10-9-14(12-19)11-13-5-7-15(8-6-13)16(20)21/h5-8,14H,4,9-12H2,1-3H3,(H,20,21)
• InChIKey: ZBRAIWATOUSRKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.068013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.223551
• LogD (pH = 7.4): 0.54909945
• Log P: 3.6678948
• 摩尔折射率: 86.5275 cm^3
• 极化性: 33.386116 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.51
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5