1-[(1S,1'S,6'R,8'S)-10',12'-dioxa-3'-azaspiro[cycloheptane-1,4'-tetracyclo[6.3.1.01,6.09,11]dodecane]-3'-yl]ethan-1-one

• ChemBase ID: 189196
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: [C@@]123C4C(O4)[C@H](O1)C[C@H]2CC1(N(C3)C(=O)C)CCCCCC1
• Canonical SMILES: CC(=O)N1C[C@@]23O[C@H](C[C@H]2CC21CCCCCC2)C1C3O1
• InChI: InChI=1S/C17H25NO3/c1-11(19)18-10-17-12(8-13(21-17)14-15(17)20-14)9-16(18)6-4-2-3-5-7-16/h12-15H,2-10H2,1H3/t12-,13-,14?,15?,17+/m0/s1
• InChIKey: HBSVSXMSHFCYOY-HYRMGMASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,1'S,6'R,8'S)-10',12'-dioxa-3'-azaspiro[cycloheptane-1,4'-tetracyclo[6.3.1.0^1,^6.0^9,^1^1]dodecane]-3'-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,1'S,6'R,8'S)-10',12'-dioxa-3'-azaspiro[cycloheptane-1,4'-tetracyclo[6.3.1.0^1,^6.0^9,^1^1]dodecane]-3'-yl]ethanone

Database IDs

• PubChem SID: 164245106
• PubChem CID: 16397271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6077356
• LogD (pH = 7.4): 1.607745
• Log P: 1.6077452
• Molar Refractivity: 76.7645 cm^3
• Polarizability: 31.009113 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds