(1S,9R)-11-[5-(1,2-dithiolan-3-yl)pentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228131
• Molecular Formular: C19H26N2O2S2
• Molecular Mass: 378.55194
• Monoisotopic Mass: 378.14357008
• SMILES: n12c([C@@H]3CN(C(=O)CCCCC4SSCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCCCC1CCSS1
• InChI: InChI=1S/C19H26N2O2S2/c22-18(6-2-1-4-16-8-9-24-25-16)20-11-14-10-15(13-20)17-5-3-7-19(23)21(17)12-14/h3,5,7,14-16H,1-2,4,6,8-13H2
• InChIKey: VVHRIXRHAIKLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[5-(1,2-dithiolan-3-yl)pentanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[5-(1,2-dithiolan-3-yl)pentanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164284041
• PubChem CID: 71755248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6672006
• LogD (pH = 7.4): 1.6672137
• Log P: 1.6672138
• Molar Refractivity: 108.2219 cm^3
• Polarizability: 40.913254 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds