5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 121900
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: [C@@]12(C(=O)C3(CN(C2)CN(C1)C3)CC)CC
• Canonical SMILES: CCC12CN3CN(C1)C[C@](C2=O)(C3)CC
• InChI: InChI=1S/C12H20N2O/c1-3-11-5-13-7-12(4-2,10(11)15)8-14(6-11)9-13/h3-9H2,1-2H3/t11-,12?
• InChIKey: YFJQQYQDMCFNRF-PKSXOLNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1r,3r,5r,7r)-5,7-diethyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162216253
• PubChem CID: 597302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72074145
• LogD (pH = 7.4): 1.7991747
• Log P: 1.8646286
• Molar Refractivity: 59.6719 cm^3
• Polarizability: 23.770414 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true