2-(2-hydroxyethyl)-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 637177
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(N2CCC3(CN(C(=O)CC3)CCO)CC2)cc(ncn1)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ncnc(c2)C)CCC1=O
• InChI: InChI=1S/C16H24N4O2/c1-13-10-14(18-12-17-13)19-6-4-16(5-7-19)3-2-15(22)20(11-16)8-9-21/h10,12,21H,2-9,11H2,1H3
• InChIKey: OGNZUCBOEOUHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(6-methylpyrimidin-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): -0.5040382
• LogD (pH = 7.4): 0.062403608
• Log P: 0.07804834
• 摩尔折射率: 85.5103 cm^3
• 极化性: 32.088478 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: 0.14
• LOG S: -2.85
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3