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

• ChemBase编号: 555674
• 分子式: C22H25F2N3
• 平均质量: 369.4508064
• 单一同位素质量: 369.20165426
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(cc(c1)F)F)Cc1ncccc1C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H25F2N3/c1-14-3-2-6-25-20(14)13-27-12-19(16-9-17(23)11-18(24)10-16)22-21(27)15-4-7-26(22)8-5-15/h2-3,6,9-11,15,19,21-22H,4-5,7-8,12-13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: UMPCMIJOUNSPKN-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7125211
• LogD (pH = 7.4): 2.5124505
• Log P: 3.5142457
• 摩尔折射率: 102.4439 cm^3
• 极化性: 39.296368 Å^3
• 极化表面积: 19.37 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: 2.78
• LOG S: -1.96
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3