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

• ChemBase编号: 419489
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)(F)F
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)17-3-1-2-13(7-17)10-19-25-20(28-26-19)12-27-11-16-5-14-4-15(6-16)9-18(27)8-14/h1-3,7,14-16,18H,4-6,8-12H2/t14-,15+,16+,18-
• InChIKey: YHTBUQGYADLTBV-FIDQPZAXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-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-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({3-[3-(trifluoromethyl)benzyl]-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): 2.1002223
• LogD (pH = 7.4): 3.8917382
• Log P: 4.843354
• 摩尔折射率: 100.913 cm^3
• 极化性: 37.430946 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.02
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4