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

• ChemBase编号: 627766
• 分子式: C23H24FN3
• 平均质量: 361.4551632
• 单一同位素质量: 361.195426
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3/c24-20-7-5-18(6-8-20)21-15-27(14-17-3-1-16(13-25)2-4-17)22-19-9-11-26(12-10-19)23(21)22/h1-8,19,21-23H,9-12,14-15H2/t21-,22+,23+/m0/s1
• InChIKey: XXVMJSFILQVQDK-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)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): 0.1806137
• LogD (pH = 7.4): 1.4597356
• Log P: 3.850419
• 摩尔折射率: 105.587 cm^3
• 极化性: 40.606052 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: 3.16
• LOG S: -3.79
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3