6-[(2,5-dimethoxyphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 344783
• Molecular Formular: C25H29F3N2O3
• Molecular Mass: 462.5045696
• Monoisotopic Mass: 462.21302746
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F)OC
• InChI: InChI=1S/C25H29F3N2O3/c1-32-19-7-8-22(33-2)18(13-19)16-30-11-9-24(10-12-30)14-21(24)23(31)29-15-17-5-3-4-6-20(17)25(26,27)28/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,29,31)
• InChIKey: QNWUCMVBWGQJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,5-dimethoxyphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2,5-dimethoxyphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2,5-dimethoxybenzyl)-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.47
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.0

JChem

• Molar Refractivity: 120.4357 cm^3
• Polarizability: 45.64404 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.807023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3358219
• LogD (pH = 7.4): 3.1012886
• Log P: 3.814806