2-(2-hydroxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853725
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCC1=O)CCN(CC2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-14(2)19-15(3)20-17(13)21-8-6-18(7-9-21)5-4-16(24)22(12-18)10-11-23/h23H,4-12H2,1-3H3
• InChIKey: HLAAVXXHGRPTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(2,5,6-trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07515434
• LogD (pH = 7.4): 1.2662053
• Log P: 1.360066
• 摩尔折射率: 95.1759 cm^3
• 极化性: 35.6112 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3