1-[3-(dimethylcarbamoyl)-4-hydroxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 710741
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C(=O)N(C)C)c(cc1)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)C(=O)N(C)C)O
• InChI: InChI=1S/C14H16N2O5/c1-15(2)13(19)10-6-9(3-4-11(10)17)16-7-8(14(20)21)5-12(16)18/h3-4,6,8,17H,5,7H2,1-2H3,(H,20,21)
• InChIKey: WQWKOVLPOYYNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylcarbamoyl)-4-hydroxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylcarbamoyl)-4-hydroxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{3-[(dimethylamino)carbonyl]-4-hydroxyphenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3944933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7688235
• LogD (pH = 7.4): -3.1583116
• Log P: 0.3251043
• 摩尔折射率: 73.8708 cm^3
• 极化性: 27.768818 Å^3
• 极化表面积: 98.15 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.76
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3