8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 515129
• 分子式: C16H23F3N4
• 平均质量: 328.3758296
• 单一同位素质量: 328.18748142
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4/c1-11-12(2)20-14(16(17,18)19)21-13(11)23-8-5-15(6-9-23)4-7-22(3)10-15/h4-10H2,1-3H3
• InChIKey: LQNWGFCMTWQSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05229827
• LogD (pH = 7.4): 1.3391763
• Log P: 3.5774271
• 摩尔折射率: 85.6673 cm^3
• 极化性: 30.925571 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.13
• LOG S: -3.26
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1