8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 687803
• Molecular Formular: C24H33N5O2
• Molecular Mass: 423.55112
• Monoisotopic Mass: 423.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc([nH]c1)CCCC)CC2)C)CCc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C24H33N5O2/c1-3-4-10-21-25-17-20(26-21)18-28-15-12-24(13-16-28)22(30)29(23(31)27(24)2)14-11-19-8-6-5-7-9-19/h5-9,17H,3-4,10-16,18H2,1-2H3,(H,25,26)
• InChIKey: MMYDEMVRVUUHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74844867
• LogD (pH = 7.4): 2.2949135
• Log P: 2.6654322
• Molar Refractivity: 121.0128 cm^3
• Polarizability: 46.76594 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -5.31
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6