(1S,9S)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 188678
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: n12c([C@@H]3CN(C(=O)NC4CS(=O)(=O)CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21N3O4S/c20-15-3-1-2-14-12-6-11(8-19(14)15)7-18(9-12)16(21)17-13-4-5-24(22,23)10-13/h1-3,11-13H,4-10H2,(H,17,21)/t11-,12-,13?/m0/s1
• InChIKey: NGUJOKJTVRDRLD-VYAYZGMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9S)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164244588
• PubChem CID: 16397163

CALCULATED PROPERTIES

• Acid pKa: 14.684137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9996984
• LogD (pH = 7.4): -1.9996972
• Log P: -1.9996972
• Molar Refractivity: 90.6186 cm^3
• Polarizability: 34.625717 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds