(1S,5R)-3-(pyridin-4-ylmethyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 562274
• 分子式: C21H24F3N3
• 平均质量: 375.4305696
• 单一同位素质量: 375.19223244
• SMILES: N1(Cc2c(C(F)(F)F)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: FC(c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)(F)F
• InChI: InChI=1S/C21H24F3N3/c22-21(23,24)20-4-2-1-3-18(20)14-27-13-17-5-6-19(27)15-26(12-17)11-16-7-9-25-10-8-16/h1-4,7-10,17,19H,5-6,11-15H2/t17-,19+/m0/s1
• InChIKey: AUADBWVQAAIIRC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-6-[2-(trifluoromethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69854015
• LogD (pH = 7.4): 2.726923
• Log P: 3.7164974
• 摩尔折射率: 100.9016 cm^3
• 极化性: 38.117393 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5