7-cyclohexyl-2-(2-methyl-6-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 835878
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2nc(nc(c2)CCC)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-3-8-18-15-20(24-17(2)23-18)25-14-12-22(16-25)11-7-13-26(21(22)27)19-9-5-4-6-10-19/h15,19H,3-14,16H2,1-2H3
• InChIKey: RXTPZGFMDSVSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(2-methyl-6-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(2-methyl-6-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(2-methyl-6-propylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0643008
• LogD (pH = 7.4): 4.2575493
• Log P: 4.355137
• 摩尔折射率: 109.5353 cm^3
• 极化性: 41.688274 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4