1-(2-cyclopentaneamido-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 625332
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(NC(=O)C2CCCC2)ccc(c1)C
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1N1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C18H22N2O4/c1-11-6-7-14(19-17(22)12-4-2-3-5-12)15(8-11)20-10-13(18(23)24)9-16(20)21/h6-8,12-13H,2-5,9-10H2,1H3,(H,19,22)(H,23,24)
• InChIKey: AZLGARIFGYQZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentaneamido-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(2-cyclopentaneamido-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-[(cyclopentylcarbonyl)amino]-5-methylphenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.872176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46821797
• LogD (pH = 7.4): -1.1270025
• Log P: 2.1007426
• 摩尔折射率: 89.5235 cm^3
• 极化性: 33.839146 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4