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

• ChemBase ID: 182361
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n12c([C@@H]3CN(C(=O)CCCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H22N2O2/c1-2-3-6-15(19)17-9-12-8-13(11-17)14-5-4-7-16(20)18(14)10-12/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12?,13-/m0/s1
• InChIKey: HRGSBGZAIRSLKX-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238271
• PubChem CID: 1753606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91974854
• LogD (pH = 7.4): 0.91976166
• Log P: 0.91976184
• Molar Refractivity: 80.3231 cm^3
• Polarizability: 29.948404 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds