1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentane-1,4-dione

• ChemBase ID: 181169
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H20N2O3/c1-11(19)5-6-15(20)17-8-12-7-13(10-17)14-3-2-4-16(21)18(14)9-12/h2-4,12-13H,5-10H2,1H3
• InChIKey: WUPOGRXMWQFHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentane-1,4-dione
• IUPAC Traditional name: 1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentane-1,4-dione

Database IDs

• PubChem SID: 164237079
• PubChem CID: 927620

CALCULATED PROPERTIES

• Acid pKa: 18.593204
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5154264
• LogD (pH = 7.4): -0.5154231
• Log P: -0.51542306
• Molar Refractivity: 80.9386 cm^3
• Polarizability: 30.043638 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds