(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 698948
• 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)c1cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H22F2N4/c1-12-6-18(24-11-23-12)26-10-17(14-7-15(21)9-16(22)8-14)20-19(26)13-2-4-25(20)5-3-13/h6-9,11,13,17,19-20H,2-5,10H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: HANVEWVOUDXZCY-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(6-methylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(6-methyl-4-pyrimidinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6336844
• LogD (pH = 7.4): 2.653459
• Log P: 3.1059892
• Molar Refractivity: 97.537 cm^3
• Polarizability: 36.210934 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: 3.1
• LOG S: -3.44
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2