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

• ChemBase ID: 216602
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(cc(=O)oc5cc(c4)C)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(c2)C
• InChI: InChI=1S/C26H28N2O5/c1-3-5-18-11-25(31)33-22-9-16(2)8-21(26(18)22)32-15-24(30)27-12-17-10-19(14-27)20-6-4-7-23(29)28(20)13-17/h4,6-9,11,17,19H,3,5,10,12-15H2,1-2H3
• InChIKey: RNSRSWOWUULVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272512
• PubChem CID: 16406877

CALCULATED PROPERTIES

• Acid pKa: 16.576664
• 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: 47.369057 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