1-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 785208
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-17(2,3)16(23)18-12-6-5-11(8-13(12)24-4)19-9-10(15(21)22)7-14(19)20/h5-6,8,10H,7,9H2,1-4H3,(H,18,23)(H,21,22)
• InChIKey: WXUJHJFNPUWTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7534852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1868782
• LogD (pH = 7.4): -1.7228798
• Log P: 1.5602527
• 摩尔折射率: 88.0467 cm^3
• 极化性: 33.510082 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.91
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5