(3S,6S)-N-(2-fluorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

• ChemBase ID: 192923
• Molecular Formular: C17H20FNO2
• Molecular Mass: 289.3446032
• Monoisotopic Mass: 289.14780711
• SMILES: [C@@]12(C3([C@](C(C2)CC3)(CO1)C)C)C(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C([C@]12OC[C@@]3(C2(C)CCC3C1)C)Nc1ccccc1F
• InChI: InChI=1S/C17H20FNO2/c1-15-10-21-17(9-11(15)7-8-16(15,17)2)14(20)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,20)/t11?,15-,16?,17+/m0/s1
• InChIKey: OHKJWTRFAPRVBN-SFTLHPKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-N-(2-fluorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide
• IUPAC Traditional name: (3S,6S)-N-(2-fluorophenyl)-6,7-dimethyl-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide

Database IDs

• PubChem SID: 164248833
• PubChem CID: 16397950

CALCULATED PROPERTIES

• Acid pKa: 11.068122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1535234
• LogD (pH = 7.4): 3.153436
• Log P: 3.1535246
• Molar Refractivity: 78.197 cm^3
• Polarizability: 29.96417 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds