5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methoxyphenol

• ChemBase ID: 840965
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-27-22-9-5-17(10-21(22)26)13-25-14-18-4-8-20(25)15-24(12-18)11-16-2-6-19(23)7-3-16/h2-3,5-7,9-10,18,20,26H,4,8,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: NYIHHTBSPOXWCC-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methoxyphenol
• Synonyms: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37420633
• LogD (pH = 7.4): 2.538178
• Log P: 3.5427845
• Molar Refractivity: 105.7453 cm^3
• Polarizability: 40.857418 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.1
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5