N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 521038
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: C(c1cc(Oc2c(CNC3CN4CCC3CC4)cccn2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)Oc1ncccc1CNC1CN2CCC1CC2)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)16-4-1-5-17(11-16)27-19-15(3-2-8-24-19)12-25-18-13-26-9-6-14(18)7-10-26/h1-5,8,11,14,18,25H,6-7,9-10,12-13H2
• InChIKey: OROJCUGHYCIUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5443527
• LogD (pH = 7.4): 2.092577
• Log P: 3.6621644
• 摩尔折射率: 97.6474 cm^3
• 极化性: 37.061035 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.16
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5