N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}acetamide

• ChemBase ID: 225047
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H20N4O2/c1-12(23)20-15-5-6-17(19-8-15)21-9-13-7-14(11-21)16-3-2-4-18(24)22(16)10-13/h2-6,8,13-14H,7,9-11H2,1H3,(H,20,23)
• InChIKey: GTRNIURFMXHQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}acetamide
• IUPAC Traditional name: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}acetamide

Database IDs

• PubChem SID: 164280957
• PubChem CID: 52905643

CALCULATED PROPERTIES

• Acid pKa: 13.826539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31744927
• LogD (pH = 7.4): 0.6034461
• Log P: 0.60881
• Molar Refractivity: 95.7411 cm^3
• Polarizability: 34.256306 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds