9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 601072
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)COC2(C1)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)CCc2c(C)nc(nc2C)O)OCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-12-14(13(2)20-17(25)19-12)4-5-15(23)22-8-6-18(7-9-22)11-21(3)16(24)10-26-18/h4-11H2,1-3H3,(H,19,20,25)
• InChIKey: HBGVGGFPHNOOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75776124
• LogD (pH = 7.4): -0.7577549
• Log P: -0.7577543
• 摩尔折射率: 95.4527 cm^3
• 极化性: 36.51049 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: -1.41
• LOG S: -1.95
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3