(1S,9R)-11-{2-[(8-methyl-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: 216734
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5c(c(cc(=O)o5)CCC)cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H28N2O5/c1-3-5-18-11-25(31)33-26-16(2)22(9-8-20(18)26)32-15-24(30)27-12-17-10-19(14-27)21-6-4-7-23(29)28(21)13-17/h4,6-9,11,17,19H,3,5,10,12-15H2,1-2H3
• InChIKey: KFWLSTWDVTUEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(8-methyl-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-[(8-methyl-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: 164272644
• PubChem CID: 16406956

CALCULATED PROPERTIES

• Acid pKa: 16.57722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3590593
• LogD (pH = 7.4): 2.3590593
• Log P: 2.3590593
• Molar Refractivity: 126.4721 cm^3
• Polarizability: 47.36899 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds