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

• ChemBase编号: 369535
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(=O)NCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C21H31N3O3/c1-13(2)11-24-14(3)15(8-19(27)23-7-6-22-18(26)12-23)20-16(24)9-21(4,5)10-17(20)25/h13H,6-12H2,1-5H3,(H,22,26)
• InChIKey: QEZGYMXTLAEXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3810588
• LogD (pH = 7.4): 1.3810587
• Log P: 1.3810588
• 摩尔折射率: 105.689 cm^3
• 极化性: 40.207928 Å^3
• 极化表面积: 71.41 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -2.65
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3