N-benzyl-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 325665
• Molecular Formular: C23H25F3N2O
• Molecular Mass: 402.4526096
• Monoisotopic Mass: 402.19189809
• SMILES: C12(C(C1)C(=O)NCc1ccccc1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C23H25F3N2O/c24-23(25,26)19-8-6-18(7-9-19)16-28-12-10-22(11-13-28)14-20(22)21(29)27-15-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,27,29)
• InChIKey: BCXYEJFYBVWXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.604115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1679217
• LogD (pH = 7.4): 2.8965118
• Log P: 4.1301484
• Molar Refractivity: 107.5093 cm^3
• Polarizability: 40.55399 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -4.9
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5