N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 525136
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C16H23N3O2/c1-12-9-13(2)17-14(10-12)11-18(3)15(20)6-8-19-7-4-5-16(19)21/h9-10H,4-8,11H2,1-3H3
• InChIKey: KVSASZWKYUVKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12463596
• LogD (pH = 7.4): 0.2255078
• Log P: 0.23253646
• 摩尔折射率: 81.1204 cm^3
• 极化性: 31.223673 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5