5,6-dimethyl-3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 451779
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-11-10-13(16(21)19-12(11)2)17(22)20-9-5-7-15(20)14-6-3-4-8-18-14/h3-4,6,8,10,15H,5,7,9H2,1-2H3,(H,19,21)
• InChIKey: AXZUGIGLZSNWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• LOG S: -1.57
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.22

JChem

• 摩尔折射率: 85.0561 cm^3
• 极化性: 32.00377 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.002437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8817107
• LogD (pH = 7.4): 0.895696
• Log P: 0.8959748