N-[2-(pyridin-3-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: 615172
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: n1(c2c(c(c1C)CC(=O)NCCc1cnccc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C24H33N3O2/c1-16(2)15-27-17(3)19(23-20(27)12-24(4,5)13-21(23)28)11-22(29)26-10-8-18-7-6-9-25-14-18/h6-7,9,14,16H,8,10-13,15H2,1-5H3,(H,26,29)
• InChIKey: VWSURJNTKXZAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-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-(pyridin-3-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-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.6438265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1387613
• LogD (pH = 7.4): 3.2283473
• Log P: 3.229653
• 摩尔折射率: 117.1685 cm^3
• 极化性: 44.726124 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.94
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6