8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 549940
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC2(OC(=O)NC2)CCC1)C)O
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H24N4O4/c1-11-13(12(2)20-15(23)19-11)4-5-14(22)21-8-3-6-17(7-9-21)10-18-16(24)25-17/h3-10H2,1-2H3,(H,18,24)(H,19,20,23)
• InChIKey: HCYVHFRKXWPBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.712756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3293379
• LogD (pH = 7.4): 0.32934293
• Log P: 0.32934493
• 摩尔折射率: 90.3708 cm^3
• 极化性: 34.681633 Å^3
• 极化表面积: 104.65 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: -0.71
• LOG S: -2.44
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 3