5-acetyl-6-methyl-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 517276
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2CC(CC2)CC(C)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C17H24N2O3/c1-10(2)7-13-5-6-19(9-13)17(22)15-8-14(12(4)20)11(3)18-16(15)21/h8,10,13H,5-7,9H2,1-4H3,(H,18,21)
• InChIKey: FOILEDNKVXWGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-3-[(3-isobutylpyrrolidin-1-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1581851
• LogD (pH = 7.4): 1.1575683
• Log P: 1.1581933
• 摩尔折射率: 86.8678 cm^3
• 极化性: 32.60082 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4