6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 329025
• Molecular Formular: C26H26F4N4O
• Molecular Mass: 486.5044528
• Monoisotopic Mass: 486.20427435
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC2(CC1)CC2C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F4N4O/c27-21-4-6-22(7-5-21)34-17-19(15-32-34)16-33-10-8-25(9-11-33)13-23(25)24(35)31-14-18-2-1-3-20(12-18)26(28,29)30/h1-7,12,15,17,23H,8-11,13-14,16H2,(H,31,35)
• InChIKey: UROLGCIPUSSNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8074527
• LogD (pH = 7.4): 3.5789702
• Log P: 4.358669
• Molar Refractivity: 126.0874 cm^3
• Polarizability: 47.348835 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -6.55
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6