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

• ChemBase ID: 85320
• Molecular Formular: C18H28BrNO2
• Molecular Mass: 370.32442
• Monoisotopic Mass: 369.13034114
• SMILES: [N+]12(O[C@@H](OCC(C)C)C[C@@H]1CCCC2)Cc1ccccc1.[Br-]
• Canonical SMILES: CC(CO[C@H]1C[C@H]2[N+](O1)(CCCC2)Cc1ccccc1)C.[Br-]
• InChI: InChI=1S/C18H28NO2.BrH/c1-15(2)14-20-18-12-17-10-6-7-11-19(17,21-18)13-16-8-4-3-5-9-16;/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,18+,19?;/m0./s1
• InChIKey: JPRNKNFCVROQCJ-DVPITABRSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571018
• PubChem SID: 162072436
• PubChem CID: 71299518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4201453
• LogD (pH = 7.4): 1.4201453
• Log P: 1.4201453
• Molar Refractivity: 86.0699 cm^3
• Polarizability: 33.8128 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true