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

• ChemBase编号: 534279
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C20H29N3O3/c1-5-7-23-13(2)14(9-18(26)22-8-6-21-17(25)12-22)19-15(23)10-20(3,4)11-16(19)24/h5-12H2,1-4H3,(H,21,25)
• InChIKey: LLDPOMRUTPELAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.016086
• LogD (pH = 7.4): 1.0160859
• Log P: 1.016086
• 摩尔折射率: 101.2174 cm^3
• 极化性: 38.370735 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: 3.61
• LOG S: -2.6
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2