9-benzyl-9-azabicyclo[5.3.1]undecan-11-one

• ChemBase ID: 261577
• Molecular Formular: C17H23NO
• Molecular Mass: 257.37062
• Monoisotopic Mass: 257.17796436
• SMILES: N1(CC2C(=O)C(C1)CCCCC2)Cc1ccccc1
• Canonical SMILES: O=C1C2CCCCCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H23NO/c19-17-15-9-5-2-6-10-16(17)13-18(12-15)11-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2
• InChIKey: CAKHVQISVLHFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-9-azabicyclo[5.3.1]undecan-11-one
• IUPAC Traditional name: 9-benzyl-9-azabicyclo[5.3.1]undecan-11-one
• Synonyms: 9-benzyl-9-azabicyclo[5.3.1]undecan-11-one

Database IDs

• MDL Number: MFCD13618347
• PubChem SID: 164317487
• PubChem CID: 45791837

CALCULATED PROPERTIES

• Acid pKa: 18.721958
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6927828
• LogD (pH = 7.4): 3.3918774
• Log P: 3.8535585
• Molar Refractivity: 78.2259 cm^3
• Polarizability: 30.750074 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.817

Product Information

• Purity: 95%