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

• ChemBase编号: 819638
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)NC(c1ccccc1)C)CC2
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H28N4O2/c1-17(18-7-3-2-4-8-18)24-21(28)11-14-27-15-12-23(13-16-27)22(29)25-19-9-5-6-10-20(19)26-23/h2-10,17,26H,11-16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: GUUXQTIDYGSFHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972316
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.14932
• LogD (pH = 7.4): 0.53920346
• Log P: 1.9127942
• 摩尔折射率: 116.5809 cm^3
• 极化性: 43.79146 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.8
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5