8-[(4-methanesulfonylphenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 626192
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: S(=O)(=O)(c1ccc(CN2CCC3(OC(=O)OC3)CC2)cc1)C
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H19NO5S/c1-22(18,19)13-4-2-12(3-5-13)10-16-8-6-15(7-9-16)11-20-14(17)21-15/h2-5H,6-11H2,1H3
• InChIKey: DHJVMCWQTHVACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-methanesulfonylphenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(4-methanesulfonylphenyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[4-(methylsulfonyl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.057369873
• LogD (pH = 7.4): 0.84504247
• Log P: 0.885671
• Molar Refractivity: 81.0243 cm^3
• Polarizability: 32.62067 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.23
• LOG S: -0.37
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 3