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

• ChemBase ID: 181861
• Molecular Formular: C17H27N2O4P
• Molecular Mass: 354.381041
• Monoisotopic Mass: 354.17084398
• SMILES: P(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC(C)C)C
• InChI: InChI=1S/C17H27N2O4P/c1-12(2)22-24(21,23-13(3)4)18-9-14-8-15(11-18)16-6-5-7-17(20)19(16)10-14/h5-7,12-15H,8-11H2,1-4H3
• InChIKey: OTTLQCWTQSERLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237771
• PubChem CID: 16395304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0680846
• LogD (pH = 7.4): 1.0680846
• Log P: 1.0680846
• Molar Refractivity: 95.515 cm^3
• Polarizability: 36.42934 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds