6-[(2-hydroxy-4-methoxyphenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 315027
• Molecular Formular: C24H27F3N2O3
• Molecular Mass: 448.4779896
• Monoisotopic Mass: 448.19737739
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC2(CC1)CC2C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O3/c1-32-19-6-5-17(21(30)12-19)15-29-9-7-23(8-10-29)13-20(23)22(31)28-14-16-3-2-4-18(11-16)24(25,26)27/h2-6,11-12,20,30H,7-10,13-15H2,1H3,(H,28,31)
• InChIKey: XKDAIHMHLNGHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-hydroxy-4-methoxyphenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2-hydroxy-4-methoxyphenyl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2-hydroxy-4-methoxybenzyl)-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5162328
• LogD (pH = 7.4): 2.10215
• Log P: 2.8028314
• Molar Refractivity: 115.9534 cm^3
• Polarizability: 43.74881 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: 3.42
• LOG S: -4.4
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5