N-(2-methylpropyl)-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide

• ChemBase编号: 460605
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)NCC(C)C)CC2
• Canonical SMILES: CC(CNC(=O)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)11-19-16(23)12-22-9-7-18(8-10-22)17(24)20-14-5-3-4-6-15(14)21-18/h3-6,13,21H,7-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: OJHVNTJLCMHJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• 别名: N-isobutyl-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.972374
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8098668
• LogD (pH = 7.4): 0.60829705
• Log P: 0.7790365
• 摩尔折射率: 96.5943 cm^3
• 极化性: 36.04391 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4