2,3,6-trifluoro-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 371463
• Molecular Formular: C21H21F3N2O4
• Molecular Mass: 422.3976496
• Monoisotopic Mass: 422.14534182
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)c4cocc4)CC3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(c1ccoc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H21F3N2O4/c22-15-1-2-16(23)18(24)17(15)19(27)25-11-14-3-5-21(30-14)6-8-26(9-7-21)20(28)13-4-10-29-12-13/h1-2,4,10,12,14H,3,5-9,11H2,(H,25,27)
• InChIKey: AWGZCAZVUJBVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluoro-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,3,6-trifluoro-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 2,3,6-trifluoro-N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.149406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0661452
• LogD (pH = 7.4): 2.0660777
• Log P: 2.0661461
• Molar Refractivity: 101.7328 cm^3
• Polarizability: 37.585613 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -6.3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4