(1S,9R)-11-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216493
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)cc(c5cc4)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26N2O5/c1-2-4-17-10-25(30)32-22-11-19(7-8-20(17)22)31-15-24(29)26-12-16-9-18(14-26)21-5-3-6-23(28)27(21)13-16/h3,5-8,10-11,16,18H,2,4,9,12-15H2,1H3
• InChIKey: XRWSZKKTRVKCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272403
• PubChem CID: 16406808

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8456379
• Log P: 1.8456379
• Molar Refractivity: 121.4309 cm^3
• Polarizability: 45.60524 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8456379

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds