1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 531537
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)11-14-12-17(27-23-14)18(25)24-9-7-20(8-10-24)19(26)21-15-5-3-4-6-16(15)22-20/h3-6,12-13,22H,7-11H2,1-2H3,(H,21,26)
• InChIKey: TYTSUNBHUAYANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-isobutylisoxazol-5-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.82
• 极化表面积: 87.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5691249
• LogD (pH = 7.4): 1.5691242
• Log P: 1.5691257
• 摩尔折射率: 104.6758 cm^3
• 极化性: 38.000446 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3