8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 455461
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C15H22N4O2/c1-3-4-12-17-11(2)9-13(18-12)19-7-5-15(6-8-19)10-16-14(20)21-15/h9H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: HNNFMYGRHZMXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-methyl-2-propylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.657864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7117395
• LogD (pH = 7.4): 1.9060789
• Log P: 2.0040278
• 摩尔折射率: 80.278 cm^3
• 极化性: 30.249418 Å^3
• 极化表面积: 67.35 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: 1.72
• LOG S: -2.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3