3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 542084
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C18H24N2O2/c1-2-3-8-14-9-6-11-20(14)18(22)15-12-13-7-4-5-10-16(13)19-17(15)21/h6,9,12,14H,2-5,7-8,10-11H2,1H3,(H,19,21)
• InChIKey: AEVYINVFWARJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.377237
• LogD (pH = 7.4): 2.3771338
• Log P: 2.3772392
• 摩尔折射率: 89.6535 cm^3
• 极化性: 33.38716 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.52
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4