8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 636832
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H22N4O2/c1-11-7-12(2)20-15-14(11)16(19-10-18-15)21-5-3-17(4-6-21)8-13(22)9-23-17/h7,10,13,22H,3-6,8-9H2,1-2H3
• InChIKey: SAQAAXOFJRSQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0143765
• LogD (pH = 7.4): 1.0226359
• Log P: 1.0227423
• 摩尔折射率: 89.8152 cm^3
• 极化性: 33.741238 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.71
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 1