1-(2,4-difluorophenyl)-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 525102
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C15H18F2N2O2/c16-10-3-4-13(12(17)7-10)19-14(20)18-11-8-15(21-9-11)5-1-2-6-15/h3-4,7,11H,1-2,5-6,8-9H2,(H2,18,19,20)
• InChIKey: KDCOYAUDWRSPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-(2,4-difluorophenyl)-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(2,4-difluorophenyl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 11.613746
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5661871
• LogD (pH = 7.4): 2.5661623
• Log P: 2.5661876
• 摩尔折射率: 74.8401 cm^3
• 极化性: 27.920824 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.79
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2