(2R,3aS)-8-benzyl-2-(propan-2-yloxy)-octahydro-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide

• ChemBase ID: 85303
• Molecular Formular: C17H26BrNO2
• Molecular Mass: 356.29784
• Monoisotopic Mass: 355.11469108
• SMILES: [N+]12(O[C@@H](OC(C)C)C[C@@H]1CCCC2)Cc1ccccc1.[Br-]
• Canonical SMILES: CC(O[C@H]1C[C@H]2[N+](O1)(CCCC2)Cc1ccccc1)C.[Br-]
• InChI: InChI=1S/C17H26NO2.BrH/c1-14(2)19-17-12-16-10-6-7-11-18(16,20-17)13-15-8-4-3-5-9-15;/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;/m0./s1
• InChIKey: AURBKGOPOMTKKU-NMVUSRFUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3aS)-8-benzyl-2-(propan-2-yloxy)-octahydro-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
• IUPAC Traditional name: (2R,3aS)-8-benzyl-2-isopropoxy-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
• Synonyms: 8-benzyl-2-isopropoxyhexahydro-2H-isoxazolo[2,3-a]pyridin-8-ium bromide

Database IDs

• MDL Number: MFCD01570964
• PubChem SID: 162072419
• PubChem CID: 71299513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9492251
• LogD (pH = 7.4): 0.9492251
• Log P: 0.9492251
• Molar Refractivity: 81.4931 cm^3
• Polarizability: 31.968914 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true