(1S,9S)-11-[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 222911
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: n12c([C@@H]3CN(Cc4cc(=O)c(co4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1coc(cc1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H18N2O4/c20-15-5-13(23-10-16(15)21)9-18-6-11-4-12(8-18)14-2-1-3-17(22)19(14)7-11/h1-3,5,10-12,21H,4,6-9H2
• InChIKey: JRPKRGPSXFEOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[(5-hydroxy-4-oxopyran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164278821
• PubChem CID: 45490563

CALCULATED PROPERTIES

• Acid pKa: 9.635411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5750622
• LogD (pH = 7.4): -0.091839
• Log P: 0.12128935
• Molar Refractivity: 89.2274 cm^3
• Polarizability: 32.308548 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds