(1S,9R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 189549
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n12c([C@@H]3CN(C(=O)NC4CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC1CCCCC1
• InChI: InChI=1S/C18H25N3O2/c22-17-8-4-7-16-14-9-13(11-21(16)17)10-20(12-14)18(23)19-15-5-2-1-3-6-15/h4,7-8,13-15H,1-3,5-6,9-12H2,(H,19,23)
• InChIKey: KGDHJMILEWALNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164245459
• PubChem CID: 904872

CALCULATED PROPERTIES

• Acid pKa: 15.313664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.019487
• LogD (pH = 7.4): 1.0194896
• Log P: 1.0194898
• Molar Refractivity: 91.0818 cm^3
• Polarizability: 34.044456 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds