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

• ChemBase ID: 192010
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: n12c([C@@H]3CN(C(=O)NCCCCCCCCCCCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCCCCCCCCCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-15-25-24(29)26-17-20-16-21(19-26)22-13-12-14-23(28)27(22)18-20/h12-14,20-21H,2-11,15-19H2,1H3,(H,25,29)
• InChIKey: GKEOXXIQICWNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247920
• PubChem CID: 16397774

CALCULATED PROPERTIES

• Acid pKa: 15.528726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1006665
• LogD (pH = 7.4): 4.1006675
• Log P: 4.1006675
• Molar Refractivity: 120.7492 cm^3
• Polarizability: 45.815258 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds