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

• ChemBase编号: 482902
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)cc(n(c1C)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O3/c1-5-26-13-8-10-20(26)16-25-24(29)23-18(3)27(17(2)15-21(23)28)14-12-19-9-6-7-11-22(19)30-4/h6-7,9,11,15,20H,5,8,10,12-14,16H2,1-4H3,(H,25,29)
• InChIKey: CHFFXVJTLRKICA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.255755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19656664
• LogD (pH = 7.4): 1.968832
• Log P: 2.7614017
• 摩尔折射率: 123.1522 cm^3
• 极化性: 46.07906 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.97
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6