3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol

• ChemBase ID: 832144
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc(O)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C21H25FN2O/c22-19-7-4-16(5-8-19)11-23-12-18-6-9-20(15-23)24(14-18)13-17-2-1-3-21(25)10-17/h1-5,7-8,10,18,20,25H,6,9,11-15H2/t18-,20+/m0/s1
• InChIKey: SVYPDKRIGLYUBN-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• IUPAC Traditional name: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• Synonyms: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.543463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28845713
• LogD (pH = 7.4): 2.4499092
• Log P: 3.5239446
• Molar Refractivity: 99.2821 cm^3
• Polarizability: 38.341904 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -2.55
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4