2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-methoxypropyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 610132
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1c(=O)cc(n(c1CC)CC1CCCN1CC)C
• InChI: InChI=1S/C20H33N3O3/c1-5-17-19(20(25)21-10-8-12-26-4)18(24)13-15(3)23(17)14-16-9-7-11-22(16)6-2/h13,16H,5-12,14H2,1-4H3,(H,21,25)
• InChIKey: VLCXKXFAVYDCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-methoxypropyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-methoxypropyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-N-(3-methoxypropyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.610302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5158621
• LogD (pH = 7.4): 0.21427809
• Log P: 1.4414452
• 摩尔折射率: 107.7543 cm^3
• 极化性: 40.262573 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.29
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6