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

• ChemBase ID: 493160
• Molecular Formular: C16H20F2N2
• Molecular Mass: 278.3402064
• Monoisotopic Mass: 278.15945509
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2/c1-19-9-12(11-3-2-4-13(17)14(11)18)16-15(19)10-5-7-20(16)8-6-10/h2-4,10,12,15-16H,5-9H2,1H3/t12-,15+,16+/m0/s1
• InChIKey: CJJJSRPTNGFEGS-APHBMKBZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.66382205
• LogD (pH = 7.4): 1.0718156
• Log P: 2.4125516
• Molar Refractivity: 75.4692 cm^3
• Polarizability: 28.852552 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -2.09
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1