4,4,9,9-tetramethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

• ChemBase ID: 186075
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: C12=C(N3C(C(C1=O)(C)C)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(=O)C(C1N2CCc2c1cccc2)(C)C
• InChI: InChI=1S/C21H25NO2/c1-20(2)11-15-17(16(23)12-20)19(24)21(3,4)18-14-8-6-5-7-13(14)9-10-22(15)18/h5-8,18H,9-12H2,1-4H3
• InChIKey: JJZWAGPQRAUOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,9,9-tetramethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione
• IUPAC Traditional name: 4,4,9,9-tetramethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

Database IDs

• PubChem SID: 164241985
• PubChem CID: 4438251

CALCULATED PROPERTIES

• Acid pKa: 19.688835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0039973
• LogD (pH = 7.4): 4.1999474
• Log P: 4.203117
• Molar Refractivity: 96.5711 cm^3
• Polarizability: 36.72548 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds