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

• ChemBase ID: 555674
• Molecular Formular: C22H25F2N3
• Molecular Mass: 369.4508064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-[(3-methylpyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-[(3-methylpyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(3-methylpyridin-2-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7125211
• LogD (pH = 7.4): 2.5124505
• Log P: 3.5142457
• Molar Refractivity: 102.4439 cm^3
• Polarizability: 39.296368 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -1.96
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3