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

• ChemBase编号: 363548
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN2CC3(CC2)CCCC3)cccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1ccccc1CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C20H24FN3O/c1-14-17(21)19(25)23-18(22-14)16-7-3-2-6-15(16)12-24-11-10-20(13-24)8-4-5-9-20/h2-3,6-7H,4-5,8-13H2,1H3,(H,22,23,25)
• InChIKey: HZPJUFPUAGYUTA-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-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-5-fluoro-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[2-(2-azaspiro[4.4]non-2-ylmethyl)phenyl]-5-fluoro-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.2792025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3161337
• LogD (pH = 7.4): 1.7252752
• Log P: 1.9033105
• 摩尔折射率: 98.3954 cm^3
• 极化性: 36.81854 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3