(1S,9R)-11-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216428
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(cc(=O)oc5cc(c4)C)CCCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(c2)C
• InChI: InChI=1S/C27H30N2O5/c1-3-4-6-19-12-26(32)34-23-10-17(2)9-22(27(19)23)33-16-25(31)28-13-18-11-20(15-28)21-7-5-8-24(30)29(21)14-18/h5,7-10,12,18,20H,3-4,6,11,13-16H2,1-2H3
• InChIKey: RCHIKMXYFFYNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-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-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272338
• PubChem CID: 16406768

CALCULATED PROPERTIES

• Acid pKa: 16.576664
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.803628
• LogD (pH = 7.4): 2.803628
• Log P: 2.803628
• Molar Refractivity: 131.0731 cm^3
• Polarizability: 49.20695 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds