8-benzyl-8-azabicyclo[4.3.1]decan-10-one

• ChemBase ID: 261572
• Molecular Formular: C16H21NO
• Molecular Mass: 243.34404
• Monoisotopic Mass: 243.1623143
• SMILES: N1(CC2C(=O)C(C1)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C1C2CCCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H21NO/c18-16-14-8-4-5-9-15(16)12-17(11-14)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
• InChIKey: YRWJDTZCVQMORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-8-azabicyclo[4.3.1]decan-10-one
• IUPAC Traditional name: 8-benzyl-8-azabicyclo[4.3.1]decan-10-one
• Synonyms: 8-benzyl-8-azabicyclo[4.3.1]decan-10-one

Database IDs

• MDL Number: MFCD13544605
• PubChem SID: 164317482
• PubChem CID: 45791836

CALCULATED PROPERTIES

• Acid pKa: 18.714598
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2656962
• LogD (pH = 7.4): 2.9592738
• Log P: 3.40899
• Molar Refractivity: 73.6249 cm^3
• Polarizability: 28.904222 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.258

Product Information

• Purity: 95%