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

• ChemBase ID: 357580
• Molecular Formular: C25H29F3N2O
• Molecular Mass: 430.5057696
• Monoisotopic Mass: 430.22319822
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)CCCc1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O/c26-25(27,28)21-11-5-4-10-20(21)18-29-23(31)22-17-24(22)12-15-30(16-13-24)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,22H,6,9,12-18H2,(H,29,31)
• InChIKey: WLJQAUZVKGOEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5054822
• LogD (pH = 7.4): 2.8644567
• Log P: 4.8633785
• Molar Refractivity: 116.8653 cm^3
• Polarizability: 44.14914 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -5.59
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7