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

• ChemBase编号: 818171
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(=O)N(CC1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C22H33N3O3/c1-14(2)12-25-15(3)16(21-17(25)10-22(4,5)11-18(21)26)9-19(27)24-8-7-23(6)20(28)13-24/h14H,7-13H2,1-6H3
• InChIKey: AGFBJIXPMWIHGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.378178
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6047349
• LogD (pH = 7.4): 1.6047349
• Log P: 1.6047349
• 摩尔折射率: 110.5857 cm^3
• 极化性: 42.04589 Å^3
• 极化表面积: 62.62 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.35
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4