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

• ChemBase编号: 752018
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C21H31N3O3/c1-6-7-24-14(2)15(20-16(24)11-21(3,4)12-17(20)25)10-18(26)23-9-8-22(5)19(27)13-23/h6-13H2,1-5H3
• InChIKey: AUVNCZOKAQCXHB-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-propyl-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-propyl-5,7-dihydroindol-4-one
• 别名: 2,6,6-trimethyl-3-[2-(4-methyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1-propyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

Provided by Chembridge

• LOG S: -2.69
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 4.15

JChem

• 摩尔折射率: 106.1141 cm^3
• 极化性: 40.207947 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
• Acid pKa: 17.378391
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2397621
• LogD (pH = 7.4): 1.2397621
• Log P: 1.2397621