(1R,5S)-7-benzyl-2-oxa-7-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 235021
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1(C[C@@H]2C(=O)[C@H](C1)CCO2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CCO[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NO2/c16-14-12-6-7-17-13(14)10-15(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+/m0/s1
• InChIKey: KIHFTERTCRBQJS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-7-benzyl-2-oxa-7-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1R,5S)-7-benzyl-2-oxa-7-azabicyclo[3.3.1]nonan-9-one
• Synonyms: (1R,5S)-7-benzyl-2-oxa-7-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD22196364
• PubChem SID: 164290931
• PubChem CID: 71755412

CALCULATED PROPERTIES

• Acid pKa: 16.225437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.036707
• LogD (pH = 7.4): 1.8622428
• Log P: 1.8950274
• Molar Refractivity: 66.0084 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): 1.442

Product Information

• Purity: 95%