(1R,5S)-6-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 711255
• 分子式: C17H17F3N4
• 平均质量: 334.3388896
• 单一同位素质量: 334.14053122
• SMILES: c1(N2[C@@H]3C[C@H](C2)CCC3)nc(c2ccc(C(F)(F)F)cc2)cnn1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)N1C[C@H]2C[C@@H]1CCC2)(F)F
• InChI: InChI=1S/C17H17F3N4/c18-17(19,20)13-6-4-12(5-7-13)15-9-21-23-16(22-15)24-10-11-2-1-3-14(24)8-11/h4-7,9,11,14H,1-3,8,10H2/t11-,14+/m1/s1
• InChIKey: SJCNIRQFHYSHDU-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 摩尔折射率: 86.8513 cm^3
• 极化性: 32.166782 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0137696
• LogD (pH = 7.4): 4.01386
• Log P: 4.013861

Provided by Chembridge

• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.18