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

• ChemBase ID: 190459
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n12c([C@@H]3CN(C(=O)NCC=C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: C=CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H19N3O2/c1-2-6-16-15(20)17-8-11-7-12(10-17)13-4-3-5-14(19)18(13)9-11/h2-5,11-12H,1,6-10H2,(H,16,20)
• InChIKey: SEDFICDRVGYWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246369
• PubChem CID: 1745388

CALCULATED PROPERTIES

• Acid pKa: 15.222926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.048531633
• LogD (pH = 7.4): -0.048530992
• Log P: -0.048530977
• Molar Refractivity: 79.2303 cm^3
• Polarizability: 29.009632 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds