1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 119935
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C1(=O)C2(CNCC1(CNC2)C)C
• Canonical SMILES: O=C1C2(C)CNCC1(C)CNC2
• InChI: InChI=1S/C9H16N2O/c1-8-3-10-5-9(2,7(8)12)6-11-4-8/h10-11H,3-6H2,1-2H3
• InChIKey: VAXDAORNOMZREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80808-96-4
• MDL Number: MFCD01083139
• PubChem SID: 162108156
• PubChem CID: 768164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2171025
• LogD (pH = 7.4): -2.1708322
• Log P: 0.27081937
• Molar Refractivity: 47.04 cm^3
• Polarizability: 18.97357 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true