2-(2-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 773085
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: c1(nc([nH]c(=O)c1C)c1c(CN2CC3(CC2)CCCC3)cccc1)C(F)(F)F
• Canonical SMILES: O=c1[nH]c(nc(c1C)C(F)(F)F)c1ccccc1CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C21H24F3N3O/c1-14-17(21(22,23)24)25-18(26-19(14)28)16-7-3-2-6-15(16)12-27-11-10-20(13-27)8-4-5-9-20/h2-3,6-7H,4-5,8-13H2,1H3,(H,25,26,28)
• InChIKey: SXGYFIBUDNEXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-[2-(2-azaspiro[4.4]non-2-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.162777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75209045
• LogD (pH = 7.4): 2.1598508
• Log P: 2.9627259
• 摩尔折射率: 103.2511 cm^3
• 极化性: 38.14726 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 3.93
• LOG S: -5.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3