N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase ID: 323941
• Molecular Formular: C22H25FN2O3S
• Molecular Mass: 416.5089032
• Monoisotopic Mass: 416.15699189
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)c4ccc(cc4)F)CC3)CC2)c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1sccc1C
• InChI: InChI=1S/C22H25FN2O3S/c1-15-7-13-29-19(15)20(26)24-14-18-6-8-22(28-18)9-11-25(12-10-22)21(27)16-2-4-17(23)5-3-16/h2-5,7,13,18H,6,8-12,14H2,1H3,(H,24,26)
• InChIKey: VOFIYPRIBGIGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-methylthiophene-2-carboxamide
• Synonyms: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0667994
• LogD (pH = 7.4): 3.0667994
• Log P: 3.0667994
• Molar Refractivity: 110.7177 cm^3
• Polarizability: 41.555424 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: 2.55
• LOG S: -6.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4