8-[(2-methylphenyl)methanesulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 779615
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: S(=O)(=O)(N1CCC2(CC(=O)NC2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)Cc1ccccc1C
• InChI: InChI=1S/C16H22N2O3S/c1-13-4-2-3-5-14(13)11-22(20,21)18-8-6-16(7-9-18)10-15(19)17-12-16/h2-5H,6-12H2,1H3,(H,17,19)
• InChIKey: FTMJZTNCLDAPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-methylphenyl)methanesulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2-methylphenyl)methanesulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(2-methylbenzyl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.977707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5184849
• LogD (pH = 7.4): 0.51848483
• Log P: 0.51848495
• Molar Refractivity: 85.3023 cm^3
• Polarizability: 33.74511 Å^3
• Polar Surface Area: 66.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -1.98
• Polar Surface Area: 66.48 Å^2