4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 333029
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cc1nc(nc(c1C)N1CCOC2(C1)CNCCOC2)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c1-10-11(2)20-13(15(16,17)18)21-12(10)22-4-6-24-14(8-22)7-19-3-5-23-9-14/h19H,3-9H2,1-2H3
• InChIKey: IAFMOAFGUONSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0511862
• LogD (pH = 7.4): 0.5343301
• Log P: 2.0223415
• 摩尔折射率: 83.1649 cm^3
• 极化性: 30.636452 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -0.96
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 1