4'-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 335855
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(no1)c1cnccc1
• Canonical SMILES: O=C1N(Cc2onc(n2)c2cccnc2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C20H20N6O2/c27-19-20(7-10-21-11-8-20)24-15-5-1-2-6-16(15)26(19)13-17-23-18(25-28-17)14-4-3-9-22-12-14/h1-6,9,12,21,24H,7-8,10-11,13H2
• InChIKey: VKXRCOZWFQOEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.864485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4125202
• LogD (pH = 7.4): -1.4137924
• Log P: 0.9101781
• 摩尔折射率: 115.6777 cm^3
• 极化性: 39.71863 Å^3
• 极化表面积: 96.18 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.83
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3