1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one dihydrochloride

• ChemBase ID: 13865
• Molecular Formular: C9H18Cl2N2O
• Molecular Mass: 241.15802
• Monoisotopic Mass: 240.07961857
• SMILES: C1(=O)C2(CNCC1(CNC2)C)C.Cl.Cl
• Canonical SMILES: O=C1C2(C)CNCC1(C)CNC2.Cl.Cl
• InChI: InChI=1S/C9H16N2O.2ClH/c1-8-3-10-5-9(2,7(8)12)6-11-4-8;;/h10-11H,3-6H2,1-2H3;2*1H
• InChIKey: RAJBOHHKBBLDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one dihydrochloride
• IUPAC Traditional name: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one dihydrochloride
• Synonyms: 1,5-Dimethyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one dihydrochloride

Database IDs

• CAS Number: 172882-04-1
• MDL Number: MFCD01752389
• PubChem SID: 160977172
• PubChem CID: 3075225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2171025
• LogD (pH = 7.4): -2.1708322
• Log P: 0.27081937
• Molar Refractivity: 47.04 cm^3
• Polarizability: 18.97357 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false