(1S,4S)-2-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 459458
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: n1c(noc1CN1[C@@H]2C[C@@H](C1)CC2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@@H]1CC2)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)12-4-2-11(3-5-12)15-20-14(23-21-15)9-22-8-10-1-6-13(22)7-10/h2-5,10,13H,1,6-9H2/t10-,13-/m0/s1
• InChIKey: HASQETQUEDYOLR-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5313704
• LogD (pH = 7.4): 3.287045
• Log P: 3.8946707
• 摩尔折射率: 90.4808 cm^3
• 极化性: 29.74495 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.34
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3