(2R,3S,6R)-3-(4-fluorophenyl)-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 422424
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C22H28FN3O/c1-14(2)20-11-18(27-24-20)12-26-13-19(15-3-5-17(23)6-4-15)22-21(26)16-7-9-25(22)10-8-16/h3-6,11,14,16,19,21-22H,7-10,12-13H2,1-2H3/t19-,21-,22-/m1/s1
• InChIKey: VLDHQYBXERXZLY-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-fluorophenyl)-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-fluorophenyl)-5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(4-fluorophenyl)-5-[(3-isopropyl-5-isoxazolyl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24486193
• LogD (pH = 7.4): 1.8016756
• Log P: 3.6537616
• Molar Refractivity: 104.9778 cm^3
• Polarizability: 40.20055 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.39
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4