9-[6-hydroxy-2-(propan-2-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 431859
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(N2CCC3(CC2)OCCCC3O)cc(nc1C(C)C)O
• Canonical SMILES: Oc1cc(nc(n1)C(C)C)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H25N3O3/c1-11(2)15-17-13(10-14(21)18-15)19-7-5-16(6-8-19)12(20)4-3-9-22-16/h10-12,20H,3-9H2,1-2H3,(H,17,18,21)
• InChIKey: GBUGEUAVJAVTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-hydroxy-2-(propan-2-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(6-hydroxy-2-isopropylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(6-hydroxy-2-isopropylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 12.308432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3791215
• LogD (pH = 7.4): 2.379276
• Log P: 2.3792832
• 摩尔折射率: 85.4532 cm^3
• 极化性: 32.18813 Å^3
• 极化表面积: 78.71 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: 2
• Log P: 0.41
• LOG S: -1.79
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 2