(1S,9R)-11-[11-(oxolan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 181020
• Molecular Formular: C26H40N2O3
• Molecular Mass: 428.6074
• Monoisotopic Mass: 428.30389315
• SMILES: n12c([C@@H]3CN(C(=O)CCCCCCCCCCC4OCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCCCCCCCCCC1CCCO1
• InChI: InChI=1S/C26H40N2O3/c29-25(14-8-6-4-2-1-3-5-7-11-23-12-10-16-31-23)27-18-21-17-22(20-27)24-13-9-15-26(30)28(24)19-21/h9,13,15,21-23H,1-8,10-12,14,16-20H2
• InChIKey: NGAURBKPBYVXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[11-(oxolan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[11-(oxolan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164236930
• PubChem CID: 16395105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7037416
• LogD (pH = 7.4): 3.7037547
• Log P: 3.703755
• Molar Refractivity: 126.4212 cm^3
• Polarizability: 48.325623 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds