8-(4-bromobutyl)-8-azaspiro[4.5]decane-7,9-dione

• ChemBase ID: 162774
• Molecular Formular: C13H20BrNO2
• Molecular Mass: 302.2074
• Monoisotopic Mass: 301.06774089
• SMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCBr
• Canonical SMILES: BrCCCCN1C(=O)CC2(CC1=O)CCCC2
• InChI: InChI=1S/C13H20BrNO2/c14-7-3-4-8-15-11(16)9-13(10-12(15)17)5-1-2-6-13/h1-10H2
• InChIKey: QQCVFKSWYYHXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-bromobutyl)-8-azaspiro[4.5]decane-7,9-dione
• IUPAC Traditional name: 8-(4-bromobutyl)-8-azaspiro[4.5]decane-7,9-dione
• Synonyms: 8-(4-Bromobutyl)-8-azaspiro[4.5]decane-7,9-dione

Database IDs

• CAS Number: 80827-62-9
• PubChem SID: 162256909
• PubChem CID: 11208851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1145582
• LogD (pH = 7.4): 2.1145582
• Log P: 2.1145582
• Molar Refractivity: 70.0394 cm^3
• Polarizability: 27.250315 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - B681970

Reagent used in the addition of N-Butyl--8-azaspiro[4.5]decane-7,9-dione.

REFERENCES

• Boye, S., et al.: Bioorg. Med. Chem., 7, 335 (1999)
• Comoy, C., et al.: Bioorg. Med. Chem., 8, 483 (1999)