diethyl [(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phosphonate

• ChemBase ID: 186364
• Molecular Formular: C15H23N2O4P
• Molecular Mass: 326.327881
• Monoisotopic Mass: 326.13954386
• SMILES: n12c([C@@H]3CN(P(=O)(OCC)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOP(=O)(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OCC
• InChI: InChI=1S/C15H23N2O4P/c1-3-20-22(19,21-4-2)16-9-12-8-13(11-16)14-6-5-7-15(18)17(14)10-12/h5-7,12-13H,3-4,8-11H2,1-2H3
• InChIKey: NYIGRAVFMWIUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phosphonate
• IUPAC Traditional name: diethyl (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylphosphonate

Database IDs

• PubChem SID: 164242274
• PubChem CID: 1801462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23493455
• LogD (pH = 7.4): 0.23493458
• Log P: 0.23493458
• Molar Refractivity: 86.6774 cm^3
• Polarizability: 32.767002 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds