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

• ChemBase ID: 500701
• Molecular Formular: C23H24F3N3O2
• Molecular Mass: 431.4507696
• Monoisotopic Mass: 431.18206168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(C(F)(F)F)ccc1)Cc1ccccc1)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-27-20(30)22(29(21(27)31)16-17-6-3-2-4-7-17)10-12-28(13-11-22)15-18-8-5-9-19(14-18)23(24,25)26/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: SKFMCKJOZJYJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.250132
• LogD (pH = 7.4): 2.9922767
• Log P: 3.5788796
• Molar Refractivity: 111.5293 cm^3
• Polarizability: 41.83416 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -4.72
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4