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

• ChemBase编号: 335736
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(n(c(c1CC(=O)NCCc1nccnc1)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)NCCc1cnccn1
• InChI: InChI=1S/C22H30N4O2/c1-14(2)26-15(3)17(21-18(26)11-22(4,5)12-19(21)27)10-20(28)25-7-6-16-13-23-8-9-24-16/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,25,28)
• InChIKey: HKDTUIYBQHTHHA-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-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-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: 15.369074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5708793
• LogD (pH = 7.4): 1.5708836
• Log P: 1.5708836
• 摩尔折射率: 109.857 cm^3
• 极化性: 41.990906 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.15
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5