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

• ChemBase编号: 743113
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCC(C)C)CC2
• Canonical SMILES: CC(CCC(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)7-8-16(22)21-11-9-18(10-12-21)17(23)19-14-5-3-4-6-15(14)20-18/h3-6,13,20H,7-12H2,1-2H3,(H,19,23)
• InChIKey: SNKARFLIJZDNOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7435728
• LogD (pH = 7.4): 1.7436017
• Log P: 1.7436032
• 摩尔折射率: 92.6953 cm^3
• 极化性: 34.515774 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3