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

• ChemBase编号: 446719
• 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)NCc1ncc(nc1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-14(2)13-27-16(4)18(22-19(27)8-23(5,6)9-20(22)28)7-21(29)26-12-17-11-24-15(3)10-25-17/h10-11,14H,7-9,12-13H2,1-6H3,(H,26,29)
• InChIKey: JXPPXISVQLOKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -5.46
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.94

JChem

• 摩尔折射率: 114.3259 cm^3
• 极化性: 43.754425 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.049202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9361461
• LogD (pH = 7.4): 1.936161
• Log P: 1.9361613