1-[(2,6-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 776180
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CC(CC1=O)C(=O)O)OC
• InChI: InChI=1S/C14H17NO5/c1-19-11-4-3-5-12(20-2)10(11)8-15-7-9(14(17)18)6-13(15)16/h3-5,9H,6-8H2,1-2H3,(H,17,18)
• InChIKey: XKJLOZCNKGXNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,6-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(2,6-dimethoxybenzyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8980138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1757609
• LogD (pH = 7.4): -2.782767
• Log P: 0.43184933
• 摩尔折射率: 70.7795 cm^3
• 极化性: 27.480593 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 1.4
• LOG S: -2.43
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5