5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 347661
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2CC3(OCC2)CCCC3)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H20N4O3/c23-16-14(11-20-15(21-16)13-4-3-7-19-10-13)17(24)22-8-9-25-18(12-22)5-1-2-6-18/h3-4,7,10-11H,1-2,5-6,8-9,12H2,(H,20,21,23)
• InChIKey: SPCYLNFTQXZWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.738658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1909175
• LogD (pH = 7.4): 2.1985972
• Log P: 2.1988935
• 摩尔折射率: 102.52 cm^3
• 极化性: 35.355774 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.05
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2