1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one

• ChemBase编号: 550528
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C(=O)CCC1C
• Canonical SMILES: COc1c(nccc1OC)CN1C(C)CCC1=O
• InChI: InChI=1S/C13H18N2O3/c1-9-4-5-12(16)15(9)8-10-13(18-3)11(17-2)6-7-14-10/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: RQCSZVARCAVKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11579394
• LogD (pH = 7.4): 0.32994112
• Log P: 0.33357185
• 摩尔折射率: 66.4333 cm^3
• 极化性: 26.016064 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.69
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4