N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 395991
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N(CC2CN(CC2)CC)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CC1CCN(C1)CC
• InChI: InChI=1S/C16H25N3O2/c1-4-18-9-8-13(10-18)11-19(5-2)16(21)14-6-7-15(20)17(3)12-14/h6-7,12-13H,4-5,8-11H2,1-3H3
• InChIKey: OAACLLMLYADELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1847923
• LogD (pH = 7.4): -1.7104223
• Log P: 0.114012204
• 摩尔折射率: 85.6233 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 43.86 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: 0.65
• LOG S: -1.88
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5