6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 120290
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: n12c([C@H]3CN(C(=O)C4C(C(=O)O)CC=CC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N2O4/c22-17-7-3-6-16-13-8-12(10-21(16)17)9-20(11-13)18(23)14-4-1-2-5-15(14)19(24)25/h1-3,6-7,12-15H,4-5,8-11H2,(H,24,25)
• InChIKey: LZMUKDFGKJKUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-((1S,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carbonyl)cyclohex-3-enecarboxylic acid

Database IDs

• PubChem SID: 162214643
• PubChem CID: 71308012

CALCULATED PROPERTIES

• Acid pKa: 4.394939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8319163
• LogD (pH = 7.4): -2.5875428
• Log P: 0.30441374
• Molar Refractivity: 95.0529 cm^3
• Polarizability: 35.05591 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds