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

• ChemBase编号: 423418
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CC(NC(=O)C)C)CC2
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)NC(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-12(19-13(2)23)11-16(24)22-9-7-18(8-10-22)17(25)20-14-5-3-4-6-15(14)21-18/h3-6,12,21H,7-11H2,1-2H3,(H,19,23)(H,20,25)
• InChIKey: UBEKJUZKYLFHTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972341
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5848104
• LogD (pH = 7.4): -0.58478594
• Log P: -0.5847845
• 摩尔折射率: 96.2395 cm^3
• 极化性: 35.756985 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.11
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3