1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 863968
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C21H27N5O3/c1-3-29-13-12-26-18(14-15(2)24-26)19(27)25-10-8-21(9-11-25)20(28)22-16-6-4-5-7-17(16)23-21/h4-7,14,23H,3,8-13H2,1-2H3,(H,22,28)
• InChIKey: YVZSTPMOZJDRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50999373
• LogD (pH = 7.4): 0.51014614
• Log P: 0.5101492
• 摩尔折射率: 124.1528 cm^3
• 极化性: 41.275585 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5