(2R,3R,6R)-3-(4-fluorophenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 855454
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1nc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H24FN3O/c1-14-3-2-4-19(24-14)22(27)26-13-18(15-5-7-17(23)8-6-15)21-20(26)16-9-11-25(21)12-10-16/h2-8,16,18,20-21H,9-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: PILXIIAMPYBXTJ-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(6-methylpyridin-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28950328
• LogD (pH = 7.4): 2.0378976
• Log P: 2.6504667
• Molar Refractivity: 102.2571 cm^3
• Polarizability: 39.19394 Å^3
• Polar Surface Area: 36.44 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: 2.6
• LOG S: -4.08
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2