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

• ChemBase ID: 308539
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=O)N(C[C@H]2N[C@@H](C1)CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2
• InChI: InChI=1S/C8H14N2O/c1-10-5-7-3-2-6(9-7)4-8(10)11/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
• InChIKey: QKAKLAFGBZQMLX-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7091985
• LogD (pH = 7.4): -3.1162455
• Log P: -0.48366624
• Molar Refractivity: 42.0054 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2