2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl methanesulfonate

• ChemBase ID: 236163
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CN(Cc1ccccc1)CC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H23NO4S/c1-22(18,19)21-15-7-10-20-16(11-15)8-9-17(13-16)12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3
• InChIKey: GEBZPCVBXSAHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl methanesulfonate
• IUPAC Traditional name: 2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl methanesulfonate
• Synonyms: 2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl methanesulfonate

Database IDs

• MDL Number: MFCD13184489
• PubChem SID: 164292073
• PubChem CID: 12035392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7891771
• LogD (pH = 7.4): -0.023139678
• Log P: 0.9938615
• Molar Refractivity: 84.5772 cm^3
• Polarizability: 34.383923 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%