1-cyclohexyl-2,6,6-trimethyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 817177
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-15-17(11-21(29)25-10-9-24-20(28)14-25)22-18(12-23(2,3)13-19(22)27)26(15)16-7-5-4-6-8-16/h16H,4-14H2,1-3H3,(H,24,28)
• InChIKey: FTLPFHCYQGPERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.31
• LOG S: -4.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 112.959 cm^3
• 极化性: 43.16042 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.789302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9360262
• LogD (pH = 7.4): 1.9360261
• Log P: 1.9360262