1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 545929
• 分子式: C15H22F3N5
• 平均质量: 329.3638896
• 单一同位素质量: 329.18273039
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H22F3N5/c1-21-9-10-22(2)14(11-21)4-7-23(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,4-5,7-11H2,1-2H3
• InChIKey: ZASOJCRIAPQVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6475285
• LogD (pH = 7.4): -0.027523953
• Log P: 1.8979585
• 摩尔折射率: 84.0894 cm^3
• 极化性: 30.77684 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.35
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1