(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 722516
• Molecular Formular: C19H22F2N4
• Molecular Mass: 344.4015864
• Monoisotopic Mass: 344.18125316
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1ncc[nH]1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H22F2N4/c20-14-7-13(8-15(21)9-14)16-10-25(11-17-22-3-4-23-17)18-12-1-5-24(6-2-12)19(16)18/h3-4,7-9,12,16,18-19H,1-2,5-6,10-11H2,(H,22,23)/t16-,18-,19-/m1/s1
• InChIKey: LNMOAFQWYAWKBA-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7481587
• LogD (pH = 7.4): 1.4047371
• Log P: 2.0917213
• Molar Refractivity: 92.3636 cm^3
• Polarizability: 35.27362 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -2.49
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3