8-[6-hydroxy-2-(propan-2-yl)pyrimidin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 363901
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(nc(c1)O)C(C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1cc(O)nc(n1)C(C)C)C
• InChI: InChI=1S/C17H24N4O4/c1-10(2)15-18-12(9-13(22)19-15)21-6-4-17(5-7-21)11(16(24)25)8-14(23)20(17)3/h9-11H,4-8H2,1-3H3,(H,24,25)(H,18,19,22)
• InChIKey: NXJWAPXGLCMJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-hydroxy-2-(propan-2-yl)pyrimidin-4-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(6-hydroxy-2-isopropylpyrimidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(6-hydroxy-2-isopropylpyrimidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5556455
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.29312447
• LogD (pH = 7.4): -1.7429645
• Log P: 1.5024511
• 摩尔折射率: 92.1777 cm^3
• 极化性: 34.509663 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.88
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 3