1-(2-chloroacetyl)-1,4-diazaspiro[5.5]undecane-3,5-dione

• ChemBase ID: 250858
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: N1(C2(C(=O)NC(=O)C1)CCCCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CC(=O)NC(=O)C21CCCCC2
• InChI: InChI=1S/C11H15ClN2O3/c12-6-9(16)14-7-8(15)13-10(17)11(14)4-2-1-3-5-11/h1-7H2,(H,13,15,17)
• InChIKey: YQYBUNIJKFFJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-1,4-diazaspiro[5.5]undecane-3,5-dione
• IUPAC Traditional name: 1-(2-chloroacetyl)-1,4-diazaspiro[5.5]undecane-3,5-dione
• Synonyms: 1-(chloroacetyl)-1,4-diazaspiro[5.5]undecane-3,5-dione

Database IDs

• MDL Number: MFCD08691073
• PubChem SID: 164306768
• PubChem CID: 16226818

CALCULATED PROPERTIES

• Acid pKa: 11.172186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3428024
• LogD (pH = 7.4): 0.3427308
• Log P: 0.34280333
• Molar Refractivity: 60.9801 cm^3
• Polarizability: 24.000717 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%