(1R,9R)-11-{3-[4-(benzyloxy)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 196396
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2ccc(OCc3ccccc3)cc2)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O4/c30-23(17-28-14-21-13-22(16-28)26-7-4-8-27(31)29(26)15-21)19-33-25-11-9-24(10-12-25)32-18-20-5-2-1-3-6-20/h1-12,21-23,30H,13-19H2
• InChIKey: RVDSIYWSIMQRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-{3-[4-(benzyloxy)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-{3-[4-(benzyloxy)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164252306
• PubChem CID: 16398772

CALCULATED PROPERTIES

• Acid pKa: 14.079038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0903573
• LogD (pH = 7.4): 1.6766807
• Log P: 2.6837108
• Molar Refractivity: 129.8135 cm^3
• Polarizability: 49.57976 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds