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

• ChemBase编号: 483166
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1C)c1cnc(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H20N6O2/c1-13-22-18(28-25-13)14-6-7-17(21-12-14)26-10-8-20(9-11-26)19(27)23-15-4-2-3-5-16(15)24-20/h2-7,12,24H,8-11H2,1H3,(H,23,27)
• InChIKey: POIONKYMBJDDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3315268
• LogD (pH = 7.4): 2.4146922
• Log P: 2.4158695
• 摩尔折射率: 119.0438 cm^3
• 极化性: 39.258667 Å^3
• 极化表面积: 96.18 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 2