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

• ChemBase ID: 311229
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C12(C(=O)C3CN(C1)CCN(C2)C3)CC
• Canonical SMILES: CCC12CN3CCN(C1)CC(C2=O)C3
• InChI: InChI=1S/C11H18N2O/c1-2-11-7-12-3-4-13(8-11)6-9(5-12)10(11)14/h9H,2-8H2,1H3
• InChIKey: UUKFJOGVNIJILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351996-17-3
• MDL Number: MFCD01929575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2229419
• LogD (pH = 7.4): -0.49245423
• Log P: 0.75394464
• Molar Refractivity: 55.7604 cm^3
• Polarizability: 21.928272 Å^3
• Polar Surface Area: 23.55 Å^2