7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 444948
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1c(nc(nc1C)O)C)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H24N4O4/c1-11-13(12(2)19-15(23)18-11)5-6-14(22)21-8-4-7-17(10-21)9-20(3)16(24)25-17/h4-10H2,1-3H3,(H,18,19,23)
• InChIKey: HOFMVXPAOILCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49305427
• LogD (pH = 7.4): 0.4930607
• Log P: 0.49306127
• 摩尔折射率: 90.4021 cm^3
• 极化性: 34.681633 Å^3
• 极化表面积: 95.86 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: 1
• Log P: -1.03
• LOG S: -2.17
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3