2-{[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase编号: 448853
• 分子式: C23H23F2N3
• 平均质量: 379.4456264
• 单一同位素质量: 379.18600419
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(cc(c1)F)F)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H23F2N3/c24-19-9-18(10-20(25)11-19)21-14-28(13-17-4-2-1-3-16(17)12-26)22-15-5-7-27(8-6-15)23(21)22/h1-4,9-11,15,21-23H,5-8,13-14H2/t21-,22+,23+/m0/s1
• InChIKey: JHZMMORBCIZIOQ-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• 别名: 2-{[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2616837
• LogD (pH = 7.4): 3.054747
• Log P: 3.9931211
• 摩尔折射率: 105.8034 cm^3
• 极化性: 40.257607 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.0
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3