1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 740189
• 分子式: C13H15NO5
• 平均质量: 265.2619
• 单一同位素质量: 265.09502259
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO5/c1-19-11-4-8(2-3-10(11)15)6-14-7-9(13(17)18)5-12(14)16/h2-4,9,15H,5-7H2,1H3,(H,17,18)
• InChIKey: KCHWRFGQCJJLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(4-hydroxy-3-methoxybenzyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.593764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6154343
• LogD (pH = 7.4): -3.0605264
• Log P: 0.28595528
• 摩尔折射率: 66.2972 cm^3
• 极化性: 25.58769 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.62
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4