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

• ChemBase编号: 489549
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H18N4O2/c21-13-14-5-1-2-6-15(14)18(25)24-11-9-20(10-12-24)19(26)22-16-7-3-4-8-17(16)23-20/h1-8,23H,9-12H2,(H,22,26)
• InChIKey: JLMVXUVPEFCRSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5771815
• LogD (pH = 7.4): 1.5771801
• Log P: 1.5771816
• 摩尔折射率: 100.7099 cm^3
• 极化性: 36.5221 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 1