(2E)-3-(3,4-difluorophenyl)-N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide

• ChemBase ID: 322560
• Molecular Formular: C25H27F3N2O2
• Molecular Mass: 444.4892896
• Monoisotopic Mass: 444.20246277
• SMILES: N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)/C=C/c3cc(c(cc3)F)F)CC2)CC1
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)F)F)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C25H27F3N2O2/c26-21-4-2-1-3-19(21)17-30-13-11-25(12-14-30)10-9-20(32-25)16-29-24(31)8-6-18-5-7-22(27)23(28)15-18/h1-8,15,20H,9-14,16-17H2,(H,29,31)/b8-6+
• InChIKey: MEDMKTJUIWJRKK-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-difluorophenyl)-N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-difluorophenyl)-N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)prop-2-enamide
• Synonyms: (2E)-3-(3,4-difluorophenyl)-N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2430683
• LogD (pH = 7.4): 3.0024042
• Log P: 4.0745625
• Molar Refractivity: 118.636 cm^3
• Polarizability: 44.677887 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -6.91
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6