7-cyclohexyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 569057
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cnc([nH]c1=O)C)C1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c1-14-21-12-16(17(25)22-14)18(26)23-11-9-20(13-23)8-5-10-24(19(20)27)15-6-3-2-4-7-15/h12,15H,2-11,13H2,1H3,(H,21,22,25)
• InChIKey: AQYYTFORJVLUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.010816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46962565
• LogD (pH = 7.4): 0.46044755
• Log P: 0.46974823
• 摩尔折射率: 100.6667 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2