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

• ChemBase编号: 452338
• 分子式: C20H24F2N4
• 平均质量: 358.4281664
• 单一同位素质量: 358.19690323
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1c(nc[nH]1)C
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H24F2N4/c1-12-17(24-11-23-12)10-26-9-15(14-3-2-4-16(21)18(14)22)20-19(26)13-5-7-25(20)8-6-13/h2-4,11,13,15,19-20H,5-10H2,1H3,(H,23,24)/t15-,19+,20+/m0/s1
• InChIKey: HKRPUQFIHKJWHU-CWFSZBLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1729693
• LogD (pH = 7.4): 0.9076722
• Log P: 2.069926
• 摩尔折射率: 97.5056 cm^3
• 极化性: 37.03268 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.77
• LOG S: -2.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3