2-fluoro-N-{[8-(thiophene-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 337950
• Molecular Formular: C21H23FN2O3S
• Molecular Mass: 402.4823232
• Monoisotopic Mass: 402.14134183
• SMILES: C(=O)(c1cscc1)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H23FN2O3S/c22-18-4-2-1-3-17(18)19(25)23-13-16-5-7-21(27-16)8-10-24(11-9-21)20(26)15-6-12-28-14-15/h1-4,6,12,14,16H,5,7-11,13H2,(H,23,25)
• InChIKey: GUWKSUIVTKZURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[8-(thiophene-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-fluoro-N-{[8-(thiophene-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 2-fluoro-N-{[8-(3-thienylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4209385
• LogD (pH = 7.4): 2.4209383
• Log P: 2.4209387
• Molar Refractivity: 105.8924 cm^3
• Polarizability: 39.80303 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -6.57
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4