1-[(1S,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: 188711
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCCCCC2)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@]23C=C[C@H](O2)C[C@H]3CC21CCCCCC2
• InChI: InChI=1S/C17H25NO2/c1-13(19)18-12-17-9-6-15(20-17)10-14(17)11-16(18)7-4-2-3-5-8-16/h6,9,14-15H,2-5,7-8,10-12H2,1H3/t14-,15+,17+/m0/s1
• InChIKey: RCFHJSCTPLCRAN-ZMSDIMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,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: 1-[(1S,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: 164244621
• PubChem CID: 1426476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.233918
• LogD (pH = 7.4): 2.233927
• Log P: 2.2339272
• Molar Refractivity: 78.6682 cm^3
• Polarizability: 30.783161 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds