2-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]-N-methylacetamide

• ChemBase编号: 816455
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c12c(n(c(c1CC(=O)NCC(=O)NC)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: CNC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-14-16(10-19(27)24-13-20(28)23-4)21-17(11-22(2,3)12-18(21)26)25(14)15-8-6-5-7-9-15/h15H,5-13H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: XXJZWGSRAWDXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]-N-methylacetamide
• IUPAC传统名: 2-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamido]-N-methylacetamide
• 别名: N~2~-[(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 13.119588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.883875
• LogD (pH = 7.4): 1.8838743
• Log P: 1.8838751
• 摩尔折射率: 110.0313 cm^3
• 极化性: 42.045647 Å^3
• 极化表面积: 80.2 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5