1-{1,4-diazaspiro[5.5]undecan-1-yl}ethan-1-one

• ChemBase ID: 245369
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C(=O)C)C2(CNCC1)CCCCC2
• Canonical SMILES: CC(=O)N1CCNCC21CCCCC2
• InChI: InChI=1S/C11H20N2O/c1-10(14)13-8-7-12-9-11(13)5-3-2-4-6-11/h12H,2-9H2,1H3
• InChIKey: PEEIBWAJAKHQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-diazaspiro[5.5]undecan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{1,4-diazaspiro[5.5]undecan-1-yl}ethanone
• Synonyms: 1-{1,4-diazaspiro[5.5]undecan-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD21181502
• PubChem SID: 164301279
• PubChem CID: 64975321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9181979
• LogD (pH = 7.4): -0.18438032
• Log P: 0.6041747
• Molar Refractivity: 55.9185 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%