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

• ChemBase编号: 764886
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H20N6O2/c28-19(18-13-17(25-26-18)14-5-9-22-10-6-14)27-11-7-21(8-12-27)20(29)23-15-3-1-2-4-16(15)24-21/h1-6,9-10,13,24H,7-8,11-12H2,(H,23,29)(H,25,26)
• InChIKey: XPASIWRLAKIZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[3-(4-pyridinyl)-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: 9.309955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7517056
• LogD (pH = 7.4): 0.7553797
• Log P: 0.76067376
• 摩尔折射率: 111.1605 cm^3
• 极化性: 41.552715 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.16
• LOG S: -3.21
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 2