3-ethyl-1-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 766558
• Molecular Formular: C25H28F3N3O2
• Molecular Mass: 459.5039296
• Monoisotopic Mass: 459.21336181
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C25H28F3N3O2/c1-2-30-22(32)24(31(23(30)33)15-12-19-8-4-3-5-9-19)13-16-29(17-14-24)18-20-10-6-7-11-21(20)25(26,27)28/h3-11H,2,12-18H2,1H3
• InChIKey: JCNHNXNSSQHAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-ethyl-1-(2-phenylethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-ethyl-1-(2-phenylethyl)-8-[2-(trifluoromethyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.34
• LOG S: -5.23
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.7719681
• LogD (pH = 7.4): 3.5343535
• Log P: 4.224349
• Molar Refractivity: 121.0329 cm^3
• Polarizability: 45.49249 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0