2,2,2-trifluoro-1-[(1R,1'R,6'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.01,6]undecan]-9'-en-3'-yl]ethan-1-one

• ChemBase ID: 189130
• Molecular Formular: C17H22F3NO2
• Molecular Mass: 329.3572896
• Monoisotopic Mass: 329.16026361
• SMILES: N1(C(=O)C(F)(F)F)C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCCCCC2
• Canonical SMILES: O=C(C(F)(F)F)N1C[C@@]23C=C[C@H](O2)C[C@H]3CC21CCCCCC2
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)14(22)21-11-16-8-5-13(23-16)9-12(16)10-15(21)6-3-1-2-4-7-15/h5,8,12-13H,1-4,6-7,9-11H2/t12-,13+,16+/m0/s1
• InChIKey: ZPQKAJRADSHHCE-WOSRLPQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[(1R,1'R,6'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[(1R,1'R,6'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethanone

Database IDs

• PubChem SID: 164245040
• PubChem CID: 7078727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3662558
• LogD (pH = 7.4): 3.3662558
• Log P: 3.3662558
• Molar Refractivity: 79.6784 cm^3
• Polarizability: 30.102568 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds