(2R,3S,6R)-5-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 724634
• 分子式: C23H28FN3
• 平均质量: 365.4869232
• 单一同位素质量: 365.22672613
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3/c1-2-16-3-8-20(25-13-16)14-27-15-21(17-4-6-19(24)7-5-17)23-22(27)18-9-11-26(23)12-10-18/h3-8,13,18,21-23H,2,9-12,14-15H2,1H3/t21-,22-,23-/m1/s1
• InChIKey: KKLUWYYTSGYLKV-DNVJHFABSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(5-ethyl-2-pyridinyl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41652098
• LogD (pH = 7.4): 2.065739
• Log P: 3.8161125
• 摩尔折射率: 106.8285 cm^3
• 极化性: 41.484245 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.31
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4