7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 284931
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1(CC2C(=O)C(C1)COC2)Cc1ccccc1
• Canonical SMILES: O=C1C2COCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NO2/c16-14-12-7-15(8-13(14)10-17-9-12)6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: SLLWALHBEBMXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one
• Synonyms: 7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD17926553
• PubChem SID: 180670462
• PubChem CID: 13722951

CALCULATED PROPERTIES

• Acid pKa: 16.422916
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.022536743
• LogD (pH = 7.4): 1.4221513
• Log P: 1.5837398
• Molar Refractivity: 66.2644 cm^3
• Polarizability: 25.890493 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.377

Product Information

• Purity: 95%