7-cyclohexyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 334893
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)Cn1cccnc1=O
• InChI: InChI=1S/C20H28N4O3/c25-17(14-22-11-5-10-21-19(22)27)23-13-9-20(15-23)8-4-12-24(18(20)26)16-6-2-1-3-7-16/h5,10-11,16H,1-4,6-9,12-15H2
• InChIKey: DHHOOVCTTCZGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(2-oxopyrimidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.227009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44683996
• LogD (pH = 7.4): 0.44684198
• Log P: 0.446842
• 摩尔折射率: 101.3028 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3