4-{[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase编号: 411781
• 分子式: C23H23F2N3
• 平均质量: 379.4456264
• 单一同位素质量: 379.18600419
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1ccc(C#N)cc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C23H23F2N3/c24-20-3-1-2-18(21(20)25)19-14-28(13-16-6-4-15(12-26)5-7-16)22-17-8-10-27(11-9-17)23(19)22/h1-7,17,19,22-23H,8-11,13-14H2/t19-,22+,23+/m0/s1
• InChIKey: VTKWMJPMLVYYRW-WWPVKYPJSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.89

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8370471
• LogD (pH = 7.4): 2.5270112
• Log P: 3.9931211
• 摩尔折射率: 105.8034 cm^3
• 极化性: 40.256386 Å^3
• 极化表面积: 30.27 Å^2