(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 ID: 452338
• Molecular Formular: C20H24F2N4
• Molecular Mass: 358.4281664
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1729693
• LogD (pH = 7.4): 0.9076722
• Log P: 2.069926
• Molar Refractivity: 97.5056 cm^3
• Polarizability: 37.03268 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.32
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3