1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde

• ChemBase ID: 222668
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: C12(C(=O)C(CN(C1)C=O)(CNC2)C)C
• Canonical SMILES: O=CN1CC2(C)CNCC(C1)(C2=O)C
• InChI: InChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3
• InChIKey: VEBVOFDMDLVPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde
• IUPAC Traditional name: 1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbaldehyde

Database IDs

• PubChem SID: 164278578
• PubChem CID: 42649062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.892626
• LogD (pH = 7.4): -1.1898617
• Log P: -0.16793707
• Molar Refractivity: 52.1154 cm^3
• Polarizability: 20.51984 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds