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

• ChemBase ID: 309887
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C1(=O)N[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: O=C1N[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C7H12N2O/c10-7-5-1-2-6(9-7)4-8-3-5/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1
• InChIKey: KNPIHDSEMFBJJK-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8019922
• LogD (pH = 7.4): -2.5769196
• Log P: -0.65888476
• Molar Refractivity: 37.3414 cm^3
• Polarizability: 14.909609 Å^3
• Polar Surface Area: 41.13 Å^2