(1R,3s,6r,8S)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 574858
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: n1c(noc1CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)16-3-1-15(2-4-16)19-24-18(27-25-19)11-26-10-14-6-12-5-13(7-14)9-17(26)8-12/h1-4,12-14,17H,5-11H2/t12-,13+,14+,17-
• InChIKey: AXMBYAUUPGFOEU-BNFBLXTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7541153
• LogD (pH = 7.4): 3.4809573
• Log P: 4.880576
• 摩尔折射率: 106.9778 cm^3
• 极化性: 36.327404 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: 4.7
• LOG S: -4.95
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3