4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 513945
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(C(=O)N2CCC(c3cc(ncn3)O)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H23N3O4/c22-15-10-14(19-11-20-15)12-3-7-21(8-4-12)17(24)13-9-16(23)25-18(13)5-1-2-6-18/h10-13H,1-9H2,(H,19,20,22)
• InChIKey: XHMVKBFNYFQMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2155344
• LogD (pH = 7.4): 1.2155173
• Log P: 1.2155375
• 摩尔折射率: 89.6588 cm^3
• 极化性: 34.783615 Å^3
• 极化表面积: 92.62 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: -0.7
• LOG S: -2.43
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 2