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

• ChemBase编号: 726756
• 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)Cc1cc(C#N)ccc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C23H23F2N3/c24-20-6-2-5-18(21(20)25)19-14-28(13-16-4-1-3-15(11-16)12-26)22-17-7-9-27(10-8-17)23(19)22/h1-6,11,17,19,22-23H,7-10,13-14H2/t19-,22+,23+/m0/s1
• InChIKey: SNLHOFAWDNXKTI-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(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: 3-{[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• 别名: 3-{[(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

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87423563
• LogD (pH = 7.4): 2.5826297
• Log P: 3.9931211
• 摩尔折射率: 105.8034 cm^3
• 极化性: 40.256435 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: 3.12
• LOG S: -3.89
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3