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

• ChemBase ID: 186277
• Molecular Formular: C13H19N2O4P
• Molecular Mass: 298.274721
• Monoisotopic Mass: 298.10824373
• SMILES: n12c([C@@H]3CN(P(=O)(OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COP(=O)(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C13H19N2O4P/c1-18-20(17,19-2)14-7-10-6-11(9-14)12-4-3-5-13(16)15(12)8-10/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: SYGMWTYNSJGEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242187
• PubChem CID: 1801355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.47868136
• LogD (pH = 7.4): -0.47868133
• Log P: -0.47868133
• Molar Refractivity: 77.1802 cm^3
• Polarizability: 29.111092 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds