(1S,9S)-11-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 224599
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H19N3O4S/c1-10-16(11(2)23-17-10)24(21,22)18-7-12-6-13(9-18)14-4-3-5-15(20)19(14)8-12/h3-5,12-13H,6-9H2,1-2H3
• InChIKey: SFPIUGXABHDBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280509
• PubChem CID: 52905125

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36487168
• LogD (pH = 7.4): -0.36486956
• Log P: -0.36486953
• Molar Refractivity: 91.4274 cm^3
• Polarizability: 34.025867 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds