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

• ChemBase编号: 855701
• 分子式: C22H23F3N2
• 平均质量: 372.4266296
• 单一同位素质量: 372.18133341
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1ccc(F)cc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F3N2/c23-16-6-4-14(5-7-16)12-27-13-18(17-2-1-3-19(24)20(17)25)22-21(27)15-8-10-26(22)11-9-15/h1-7,15,18,21-22H,8-13H2/t18-,21+,22+/m0/s1
• InChIKey: JGUBBRMHTFOPAD-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(4-fluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(4-fluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(4-fluorobenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1982921
• LogD (pH = 7.4): 2.9277182
• Log P: 4.279727
• 摩尔折射率: 100.2982 cm^3
• 极化性: 38.105522 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.1
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3