8-(4-ethyl-5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 592907
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(nc(c(cn1)C)CC)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C15H22N4O/c1-3-12-11(2)9-16-14(18-12)19-6-4-15(5-7-19)8-13(20)17-10-15/h9H,3-8,10H2,1-2H3,(H,17,20)
• InChIKey: VKJSXAIJMVCUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-ethyl-5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-ethyl-5-methyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.961235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3893774
• LogD (pH = 7.4): 1.3980792
• Log P: 1.3981913
• 摩尔折射率: 79.0209 cm^3
• 极化性: 29.538248 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2