1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 707138
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(cc(nc1ccn2)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1cc(N2CCC3(CC2)Nc2ccccc2NC3=O)n2c(n1)ccn2
• InChI: InChI=1S/C19H20N6O/c1-13-12-17(25-16(21-13)6-9-20-25)24-10-7-19(8-11-24)18(26)22-14-4-2-3-5-15(14)23-19/h2-6,9,12,23H,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: UMOPZOUURZECPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-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): 1.431476
• LogD (pH = 7.4): 1.4315227
• Log P: 1.4315248
• 摩尔折射率: 112.1055 cm^3
• 极化性: 36.81664 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.16
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 1