1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 426062
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC3(C(=O)Nc4c(N3)cccc4)CC1)cnn2C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7O2/c1-25-16-12(10-20-25)17(27)23-15(22-16)11-26-8-6-19(7-9-26)18(28)21-13-4-2-3-5-14(13)24-19/h2-5,10,24H,6-9,11H2,1H3,(H,21,28)(H,22,23,27)
• InChIKey: VXUCVDGUPUNUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 8.982026
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8380774
• LogD (pH = 7.4): -0.3898027
• Log P: -0.3680628
• 摩尔折射率: 119.0341 cm^3
• 极化性: 38.502476 Å^3
• 极化表面积: 103.65 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: 3
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 2