1-[5-methoxy-2-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 383615
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(NC(=O)C(C)C)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)N1CC(CC1=O)C(=O)O)NC(=O)C(C)C
• InChI: InChI=1S/C16H20N2O5/c1-9(2)15(20)17-12-5-4-11(23-3)7-13(12)18-8-10(16(21)22)6-14(18)19/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: BFGDHWAJRWCJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[5-methoxy-2-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(isobutyrylamino)-5-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6402853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8522418
• LogD (pH = 7.4): -2.3243158
• Log P: 1.0042384
• 摩尔折射率: 83.5457 cm^3
• 极化性: 31.680893 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: 1.68
• LOG S: -2.97
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5