(1s,5s)-3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 112990
• Molecular Formular: C15H28N2O
• Molecular Mass: 252.39562
• Monoisotopic Mass: 252.22016353
• SMILES: [C@H]12C(=O)[C@@H](CN(C2)CCCC)CN(C1)CCCC
• Canonical SMILES: CCCCN1C[C@@H]2CN(C[C@H](C1)C2=O)CCCC
• InChI: InChI=1S/C15H28N2O/c1-3-5-7-16-9-13-11-17(8-6-4-2)12-14(10-16)15(13)18/h13-14H,3-12H2,1-2H3
• InChIKey: JDZITGDSCMKQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1s,5s)-3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• Synonyms: 3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD09027160
• PubChem SID: 162097677
• PubChem CID: 10562799

CALCULATED PROPERTIES

• Acid pKa: 16.111097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2157809
• LogD (pH = 7.4): 0.873629
• Log P: 2.5726848
• Molar Refractivity: 76.3746 cm^3
• Polarizability: 30.033888 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C @ 0.15 mbar

Product Information

• Purity: >95%