3-fluoro-N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase ID: 341756
• Molecular Formular: C28H33FN2O3
• Molecular Mass: 464.5716232
• Monoisotopic Mass: 464.24752115
• SMILES: C(#Cc1ccc(CN2CCC3(OC(CNC(=O)c4cc(F)ccc4)CC3)CC2)cc1)C(O)(C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H33FN2O3/c1-27(2,33)12-10-21-6-8-22(9-7-21)20-31-16-14-28(15-17-31)13-11-25(34-28)19-30-26(32)23-4-3-5-24(29)18-23/h3-9,18,25,33H,11,13-17,19-20H2,1-2H3,(H,30,32)
• InChIKey: MLHZSWPXPMVUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[(8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• Synonyms: 3-fluoro-N-({8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.615045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7482001
• LogD (pH = 7.4): 2.4837067
• Log P: 3.687547
• Molar Refractivity: 129.9623 cm^3
• Polarizability: 50.300694 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -7.7
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7