2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 648220
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: n1(c2c(c(c1C)CC(=O)N)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N)C
• InChI: InChI=1S/C17H26N2O2/c1-10(2)9-19-11(3)12(6-15(18)21)16-13(19)7-17(4,5)8-14(16)20/h10H,6-9H2,1-5H3,(H2,18,21)
• InChIKey: CYAQNHIVKFSJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.388681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2105148
• LogD (pH = 7.4): 2.2105148
• Log P: 2.2105148
• 摩尔折射率: 85.0611 cm^3
• 极化性: 32.3471 Å^3
• 极化表面积: 65.09 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: 2.74
• LOG S: -3.66
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 4