5-fluoro-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase ID: 616793
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: N1(C(=O)c2c(cc(cc2)F)O)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H23FN2O2/c23-16-6-7-17(19(26)12-16)22(27)25-13-18(14-4-2-1-3-5-14)21-20(25)15-8-10-24(21)11-9-15/h1-7,12,15,18,20-21,26H,8-11,13H2/t18-,20+,21+/m0/s1
• InChIKey: MUKUPSWMXNXNEU-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC Traditional name: 5-fluoro-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• Synonyms: 5-fluoro-2-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0291276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2671627
• LogD (pH = 7.4): 2.5863996
• Log P: 2.5854595
• Molar Refractivity: 102.1754 cm^3
• Polarizability: 38.92973 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.36
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2