3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecane

• ChemBase ID: 268093
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C12(OCC(CO1)(C)C)CCNCC2
• Canonical SMILES: CC1(C)COC2(OC1)CCNCC2
• InChI: InChI=1S/C10H19NO2/c1-9(2)7-12-10(13-8-9)3-5-11-6-4-10/h11H,3-8H2,1-2H3
• InChIKey: YLYCRECLQBDSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecane
• Synonyms: 3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecane

Database IDs

• MDL Number: MFCD16622054
• PubChem SID: 164324003
• PubChem CID: 12394769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6928741
• LogD (pH = 7.4): -0.7415732
• Log P: 1.5025468
• Molar Refractivity: 50.2159 cm^3
• Polarizability: 20.602833 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%