1-(2-oxopiperidine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 721566
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(C1C(=O)NCCC1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N4O3/c23-15-12(4-3-9-19-15)16(24)22-10-7-18(8-11-22)17(25)20-13-5-1-2-6-14(13)21-18/h1-2,5-6,12,21H,3-4,7-11H2,(H,19,23)(H,20,25)
• InChIKey: HBNRFDKRONHICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.800147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3101329
• LogD (pH = 7.4): -0.3101071
• Log P: -0.3101051
• 摩尔折射率: 94.8247 cm^3
• 极化性: 35.03905 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.66
• LOG S: -2.44
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 1