1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 849174
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H20N6O2/c1-13-10-21-17-14(11-22-26(17)12-13)18(27)25-8-6-20(7-9-25)19(28)23-15-4-2-3-5-16(15)24-20/h2-5,10-12,24H,6-9H2,1H3,(H,23,28)
• InChIKey: VUGUTWCZVJYEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-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): 0.9142303
• LogD (pH = 7.4): 0.91423213
• Log P: 0.91423357
• 摩尔折射率: 117.7451 cm^3
• 极化性: 38.55007 Å^3
• 极化表面积: 91.63 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: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.58
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 1