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

• ChemBase ID: 569640
• Molecular Formular: C22H30F3N3O3
• Molecular Mass: 441.4871096
• Monoisotopic Mass: 441.2239265
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)CCC(C)C
• InChI: InChI=1S/C22H30F3N3O3/c1-4-27-19(29)21(28(20(27)30)12-9-16(2)3)10-13-26(14-11-21)15-17-5-7-18(8-6-17)31-22(23,24)25/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: JSSKDQICJKMOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(3-methylbutyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-ethyl-1-(3-methylbutyl)-8-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-ethyl-1-(3-methylbutyl)-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): 1.5787231
• LogD (pH = 7.4): 3.3430974
• Log P: 4.375396
• Molar Refractivity: 107.1841 cm^3
• Polarizability: 42.219517 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -4.81
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5