1-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl}ethan-1-one

• ChemBase ID: 184141
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c12C3C(C3Cc1n(nc2C)C(=O)C)(C)C
• Canonical SMILES: Cc1nn(c2c1C1C(C2)C1(C)C)C(=O)C
• InChI: InChI=1S/C12H16N2O/c1-6-10-9(14(13-6)7(2)15)5-8-11(10)12(8,3)4/h8,11H,5H2,1-4H3
• InChIKey: UCQZFLXHBWNQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl}ethanone

Database IDs

• PubChem SID: 164240051
• PubChem CID: 3743338

CALCULATED PROPERTIES

• Acid pKa: 19.277025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75319594
• LogD (pH = 7.4): 0.7531981
• Log P: 0.75319815
• Molar Refractivity: 58.2376 cm^3
• Polarizability: 22.072958 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds