N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 777925
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCC1CCC(=O)N1CCN(C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-6-23-15(3)13-14(2)18(20(23)27)19(26)21-10-9-16-7-8-17(25)24(16)12-11-22(4)5/h13,16H,6-12H2,1-5H3,(H,21,26)
• InChIKey: NJNMTIHRIJPNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.524968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1966343
• LogD (pH = 7.4): -1.441251
• Log P: -0.3423304
• 摩尔折射率: 108.3252 cm^3
• 极化性: 40.78786 Å^3
• 极化表面积: 72.96 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: 0.09
• LOG S: -3.33
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8