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

• ChemBase ID: 191817
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C2(CC3[C@@]4(C1)O[C@@H](C=C4)C3)CCCCC2)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@]23C=C[C@H](O2)CC3CC21CCCCC2
• InChI: InChI=1S/C17H25NO2/c1-2-15(19)18-12-17-9-6-14(20-17)10-13(17)11-16(18)7-4-3-5-8-16/h6,9,13-14H,2-5,7-8,10-12H2,1H3/t13?,14-,17-/m1/s1
• InChIKey: ZVSXBCIDRDUSKT-DTLKIFBZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247727
• PubChem CID: 16397734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4898787
• LogD (pH = 7.4): 2.4898942
• Log P: 2.4898944
• Molar Refractivity: 78.6941 cm^3
• Polarizability: 30.783161 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds