1,8-dimethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one

• ChemBase ID: 310676
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C12(C(=O)C3(CN(C2)CCN(C1)C3)C)C
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)CC3
• InChI: InChI=1S/C11H18N2O/c1-10-5-12-3-4-13(6-10)8-11(2,7-12)9(10)14/h3-8H2,1-2H3
• InChIKey: RDDACAGJHXCPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-one
• IUPAC Traditional name: 1,8-dimethyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-one
• Synonyms: 1,8-dimethyl-3,6-diazatricyclo[4.3.1.1~3,8~]undecan-9-one

Database IDs

• CAS Number: 123366-49-4
• MDL Number: MFCD00465139

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2237115
• LogD (pH = 7.4): -0.5382942
• Log P: 0.8653903
• Molar Refractivity: 55.6604 cm^3
• Polarizability: 21.928272 Å^3
• Polar Surface Area: 23.55 Å^2