1-[2-methyl-5-(3-methylbutanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 526367
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)CC(C)C)ccc1C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)N1CC(CC1=O)C(=O)O)C)C
• InChI: InChI=1S/C17H22N2O4/c1-10(2)6-15(20)18-13-5-4-11(3)14(8-13)19-9-12(17(22)23)7-16(19)21/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)
• InChIKey: MDUZPFOXDAUGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(3-methylbutanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-methyl-5-(3-methylbutanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{2-methyl-5-[(3-methylbutanoyl)amino]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8748474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23398492
• LogD (pH = 7.4): -1.3624718
• Log P: 1.8639326
• 摩尔折射率: 86.6988 cm^3
• 极化性: 32.722607 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.3
• LOG S: -3.48
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5