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

• ChemBase ID: 190367
• Molecular Formular: C20H25N2O4P
• Molecular Mass: 388.397261
• Monoisotopic Mass: 388.15519392
• SMILES: n12c([C@@H]3CN(C(P(=O)(OC)OC)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COP(=O)(C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccccc1)OC
• InChI: InChI=1S/C20H25N2O4P/c1-25-27(24,26-2)20(16-7-4-3-5-8-16)21-12-15-11-17(14-21)18-9-6-10-19(23)22(18)13-15/h3-10,15,17,20H,11-14H2,1-2H3
• InChIKey: MSZLEHJCFOZXCK-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](phenyl)methyl}phosphonate
• IUPAC Traditional name: dimethyl [(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl](phenyl)methylphosphonate

Database IDs

• PubChem SID: 164246277
• PubChem CID: 16397510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16610548
• LogD (pH = 7.4): 1.7711321
• Log P: 2.0811136
• Molar Refractivity: 106.2116 cm^3
• Polarizability: 40.849945 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds