7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 622514
• 分子式: C15H21F3N4
• 平均质量: 314.3492496
• 单一同位素质量: 314.17183135
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cc1nc(nc(c1C)N1CCCC2(C1)CNCC2)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4/c1-10-11(2)20-13(15(16,17)18)21-12(10)22-7-3-4-14(9-22)5-6-19-8-14/h19H,3-9H2,1-2H3
• InChIKey: HRWFGBIJDUCJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050508607
• LogD (pH = 7.4): 0.15449485
• Log P: 3.3154109
• 摩尔折射率: 80.2186 cm^3
• 极化性: 29.107624 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.89
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1