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

• ChemBase ID: 122514
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: C1(=O)C2(CNCC1(CNC2)CC)CC
• Canonical SMILES: CCC12CNCC(C2=O)(CNC1)CC
• InChI: InChI=1S/C11H20N2O/c1-3-10-5-12-7-11(4-2,9(10)14)8-13-6-10/h12-13H,3-8H2,1-2H3
• InChIKey: RBFBTDVSTGPANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216867
• PubChem CID: 16394979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4159405
• LogD (pH = 7.4): -1.3615108
• Log P: 1.1599567
• Molar Refractivity: 56.242 cm^3
• Polarizability: 22.658176 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true