(1S,9S)-11-butanoyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 182393
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n12c([C@@H]3CN(C(=O)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H20N2O2/c1-2-4-14(18)16-8-11-7-12(10-16)13-5-3-6-15(19)17(13)9-11/h3,5-6,11-12H,2,4,7-10H2,1H3/t11?,12-/m0/s1
• InChIKey: QABVKJWEQZBVIK-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238303
• PubChem CID: 928005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47518635
• LogD (pH = 7.4): 0.47519308
• Log P: 0.47519317
• Molar Refractivity: 75.7221 cm^3
• Polarizability: 28.109314 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds