1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 760905
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N6O2/c1-13-10-17-21-14(11-18(27)26(17)24-13)12-25-8-6-20(7-9-25)19(28)22-15-4-2-3-5-16(15)23-20/h2-5,10-11,21,23H,6-9,12H2,1H3,(H,22,28)
• InChIKey: GKERZHLCESKNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 10.654005
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3243681
• LogD (pH = 7.4): 0.25970325
• Log P: 0.55069315
• 摩尔折射率: 110.5665 cm^3
• 极化性: 39.55186 Å^3
• 极化表面积: 91.29 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: 1.13
• LOG S: -2.92
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 2