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

• ChemBase ID: 324917
• Molecular Formular: C20H26F3N3O3
• Molecular Mass: 413.4339496
• Monoisotopic Mass: 413.19262637
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)C)C
• InChI: InChI=1S/C20H26F3N3O3/c1-14(2)12-26-18(28)24(3)17(27)19(26)8-10-25(11-9-19)13-15-4-6-16(7-5-15)29-20(21,22)23/h4-7,14H,8-13H2,1-3H3
• InChIKey: HEEQBLZODMVMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8553002
• LogD (pH = 7.4): 2.6196747
• Log P: 3.6519728
• Molar Refractivity: 97.7575 cm^3
• Polarizability: 38.57878 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -3.7
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4