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

• ChemBase ID: 398815
• Molecular Formular: C25H29F3N2O2
• Molecular Mass: 446.5051696
• Monoisotopic Mass: 446.21811284
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2/c1-32-22-9-5-3-6-18(22)10-13-29-23(31)21-16-24(21)11-14-30(15-12-24)17-19-7-2-4-8-20(19)25(26,27)28/h2-9,21H,10-17H2,1H3,(H,29,31)
• InChIKey: YLKSUQPBXPTYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8671218
• LogD (pH = 7.4): 3.6211615
• Log P: 4.2611384
• Molar Refractivity: 118.7275 cm^3
• Polarizability: 44.930767 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -5.09
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6