(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 309915
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=O)N([C@H]2CC[C@@H]1CNC2)C
• Canonical SMILES: CN1[C@@H]2CNC[C@H](C1=O)CC2
• InChI: InChI=1S/C8H14N2O/c1-10-7-3-2-6(8(10)11)4-9-5-7/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
• InChIKey: ZUPCKOVDCHXISZ-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: rac-(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

Database IDs

• MDL Number: MFCD22370147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5827227
• LogD (pH = 7.4): -2.3739963
• Log P: -0.4352087
• Molar Refractivity: 42.2381 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2