1-(4-methoxy-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 739460
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-8-4-11(5-9(2)13(8)19-3)15-7-10(14(17)18)6-12(15)16/h4-5,10H,6-7H2,1-3H3,(H,17,18)
• InChIKey: IBFPFLWFXPIKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methoxy-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(4-methoxy-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9478319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.009778891
• LogD (pH = 7.4): -1.6383749
• Log P: 1.5498487
• 摩尔折射率: 69.5637 cm^3
• 极化性: 26.60738 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.45
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3