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

• ChemBase ID: 540200
• Molecular Formular: C20H22F2N4
• Molecular Mass: 356.4122864
• Monoisotopic Mass: 356.18125316
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1nnc(cc1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(nn1)C
• InChI: InChI=1S/C20H22F2N4/c1-12-2-3-18(24-23-12)26-11-17(14-8-15(21)10-16(22)9-14)20-19(26)13-4-6-25(20)7-5-13/h2-3,8-10,13,17,19-20H,4-7,11H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: DTYANQIFLLTVOS-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyridazin-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyridazin-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(6-methyl-3-pyridazinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6525189
• LogD (pH = 7.4): 2.3647914
• Log P: 2.8320572
• Molar Refractivity: 98.5791 cm^3
• Polarizability: 36.220505 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -3.19
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2