5-(naphthalen-2-yl)-6,8-dioxa-3-azabicyclo[3.2.1]octane

• ChemBase ID: 128535
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: O1CC2OC1(c1cc3ccccc3cc1)CNC2
• Canonical SMILES: N1CC2COC(C1)(O2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H15NO2/c1-2-4-12-7-13(6-5-11(12)3-1)15-10-16-8-14(18-15)9-17-15/h1-7,14,16H,8-10H2
• InChIKey: CQBDDBLIDNKCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-6,8-dioxa-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(naphthalen-2-yl)-6,8-dioxa-3-azabicyclo[3.2.1]octane
• Synonyms: Nafoxadol

Database IDs

• CAS Number: 84145-90-4
• PubChem SID: 162222842
• PubChem CID: 3047778
• Chemspider ID: 2310097
• Wikipedia Title: Nafoxadol

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98326844
• LogD (pH = 7.4): 2.4816263
• Log P: 2.7040226
• Molar Refractivity: 68.4206 cm^3
• Polarizability: 28.514933 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true