8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 474178
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1c(nc(nc1C)O)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2c(C)nc(nc2C)O)CCC1=O
• InChI: InChI=1S/C20H30N4O4/c1-14-16(15(2)22-19(28)21-14)4-5-17(26)23-9-3-7-20(12-23)8-6-18(27)24(13-20)10-11-25/h25H,3-13H2,1-2H3,(H,21,22,28)
• InChIKey: USQIHMYOKYQKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.363045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23923557
• LogD (pH = 7.4): -0.2392288
• Log P: -0.23922825
• 摩尔折射率: 104.6568 cm^3
• 极化性: 40.102417 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: -2.15
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 5