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

• ChemBase编号: 579762
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c2c(c(c1C)CC(=O)NCCc1nccnc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1cnccn1)C
• InChI: InChI=1S/C23H32N4O2/c1-15(2)14-27-16(3)18(22-19(27)11-23(4,5)12-20(22)28)10-21(29)26-7-6-17-13-24-8-9-25-17/h8-9,13,15H,6-7,10-12,14H2,1-5H3,(H,26,29)
• InChIKey: NDOZGTNGDHUGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0417995
• LogD (pH = 7.4): 2.0418038
• Log P: 2.0418038
• 摩尔折射率: 114.4338 cm^3
• 极化性: 43.83167 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.33
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6