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

• ChemBase编号: 544263
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC1CCNC(=O)c1cc(=O)[nH]c(c1)CC)CCN(C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCC1CCC(=O)N1CCN(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-14-11-13(12-16(23)20-14)18(25)19-8-7-15-5-6-17(24)22(15)10-9-21(2)3/h11-12,15H,4-10H2,1-3H3,(H,19,25)(H,20,23)
• InChIKey: DRSDYRZYEGJBQV-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)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6500971
• LogD (pH = 7.4): -1.8948089
• Log P: -0.7958425
• 摩尔折射率: 98.8468 cm^3
• 极化性: 37.11309 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.85
• LOG S: -2.33
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8