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

• ChemBase编号: 847230
• 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)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C22H30N4O2/c1-5-10-26-15(2)17(21-18(26)12-22(3,4)13-19(21)27)11-20(28)25-7-6-16-14-23-8-9-24-16/h8-9,14H,5-7,10-13H2,1-4H3,(H,25,28)
• InChIKey: PGZPRZRUAJDPPF-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-propyl-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-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.370558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6768266
• LogD (pH = 7.4): 1.676831
• Log P: 1.676831
• 摩尔折射率: 109.9622 cm^3
• 极化性: 41.991127 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: 2.12
• LOG S: -5.4
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5