(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 308583
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: C1(=O)NC[C@H]2N[C@@H](C1)CC2
• Canonical SMILES: O=C1NC[C@H]2N[C@@H](C1)CC2
• InChI: InChI=1S/C7H12N2O/c10-7-3-5-1-2-6(9-5)4-8-7/h5-6,9H,1-4H2,(H,8,10)/t5-,6+/m1/s1
• InChIKey: OJDDWFBNQVXOPZ-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: rac-(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one

Database IDs

• CAS Number: 1210963-09-9
• MDL Number: MFCD12755865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9325438
• LogD (pH = 7.4): -3.3332922
• Log P: -0.7073423
• Molar Refractivity: 37.1087 cm^3
• Polarizability: 14.909609 Å^3
• Polar Surface Area: 41.13 Å^2