(1R,5S,8R)-3-{[2-(benzyloxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 866204
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H25NO2/c23-21-18-10-11-19(21)14-22(13-18)12-17-8-4-5-9-20(17)24-15-16-6-2-1-3-7-16/h1-9,18-19,21,23H,10-15H2/t18-,19+,21+
• InChIKey: ZYYZOBAIRFZVBL-KXTWHKPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-{[2-(benzyloxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-{[2-(benzyloxy)phenyl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[2-(benzyloxy)benzyl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.387208
• LogD (pH = 7.4): 2.131245
• Log P: 3.2944252
• Molar Refractivity: 96.4314 cm^3
• Polarizability: 37.87672 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.03
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5