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

• ChemBase编号: 390609
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-6-7-25-15(2)17(21-18(25)13-22(4,5)14-19(21)27)12-20(28)24-10-8-23(9-11-24)16(3)26/h6-14H2,1-5H3
• InChIKey: IWZPNJZVSBOFRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3669081
• LogD (pH = 7.4): 1.3669081
• Log P: 1.3669081
• 摩尔折射率: 110.7042 cm^3
• 极化性: 42.04591 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.08
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2