1-ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 122343
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C1(=O)C2(CNCC1(CNC2)CC)C
• Canonical SMILES: CCC12CNCC(C2=O)(CNC1)C
• InChI: InChI=1S/C10H18N2O/c1-3-10-6-11-4-9(2,8(10)13)5-12-7-10/h11-12H,3-7H2,1-2H3
• InChIKey: AEMWWKOGIPYPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 1-ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• Synonyms: (1s,5s)-1-ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 162216696
• PubChem CID: 16394878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8146648
• LogD (pH = 7.4): -1.763661
• Log P: 0.71538806
• Molar Refractivity: 51.641 cm^3
• Polarizability: 20.815495 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true