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

• ChemBase ID: 328021
• Molecular Formular: C22H28F2N4
• Molecular Mass: 386.4813264
• Monoisotopic Mass: 386.22820336
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28F2N4/c1-13-17(14(2)26(3)25-13)11-28-12-18(16-5-4-6-19(23)20(16)24)22-21(28)15-7-9-27(22)10-8-15/h4-6,15,18,21-22H,7-12H2,1-3H3/t18-,21+,22+/m0/s1
• InChIKey: ILQJGGPHGJZFLI-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.7264 cm^3
• Polarizability: 40.537277 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35640472
• LogD (pH = 7.4): 1.2505667
• Log P: 2.8958163

供应商提供(Chembridge)

• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.2