N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase ID: 321860
• Molecular Formular: C21H23F3N2O4S2
• Molecular Mass: 488.5435296
• Monoisotopic Mass: 488.10513389
• SMILES: S(=O)(=O)(c1sccc1)N1CCC2(OC(CNC(=O)Cc3c(cc(cc3F)F)F)CC2)CC1
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NCC1CCC2(O1)CCN(CC2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C21H23F3N2O4S2/c22-14-10-17(23)16(18(24)11-14)12-19(27)25-13-15-3-4-21(30-15)5-7-26(8-6-21)32(28,29)20-2-1-9-31-20/h1-2,9-11,15H,3-8,12-13H2,(H,25,27)
• InChIKey: RNUXAKZKDFTDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC Traditional name: N-{[8-(thiophene-2-sulfonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• Synonyms: N-{[8-(2-thienylsulfonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6078944
• LogD (pH = 7.4): 2.607891
• Log P: 2.6078944
• Molar Refractivity: 112.616 cm^3
• Polarizability: 43.902 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -6.53
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5