3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 520363
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H24N2O2/c1-4-5-7-13-8-6-11-19(13)17(21)14-9-10-15(12(2)3)18-16(14)20/h6,8-10,12-13H,4-5,7,11H2,1-3H3,(H,18,20)
• InChIKey: ADOXBBIMWHMQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-6-isopropyl-1H-pyridin-2-one
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-6-isopropylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.693458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.518005
• LogD (pH = 7.4): 2.5178123
• Log P: 2.518008
• 摩尔折射率: 87.0443 cm^3
• 极化性: 32.274063 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5