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

• ChemBase ID: 216229
• Molecular Formular: C26H27ClN2O5
• Molecular Mass: 482.95598
• Monoisotopic Mass: 482.16084965
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(cc(=O)o5)CCCC)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H27ClN2O5/c1-2-3-5-17-9-26(32)34-22-11-23(20(27)10-19(17)22)33-15-25(31)28-12-16-8-18(14-28)21-6-4-7-24(30)29(21)13-16/h4,6-7,9-11,16,18H,2-3,5,8,12-15H2,1H3
• InChIKey: KHAMBCHKQKEHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272139
• PubChem CID: 16406648

CALCULATED PROPERTIES

• Acid pKa: 16.575233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8942513
• LogD (pH = 7.4): 2.8942513
• Log P: 2.8942513
• Molar Refractivity: 130.8367 cm^3
• Polarizability: 49.356476 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