1-benzyl-8-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 864286
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O3/c1-19(2)16-27-23(30)25(28(24(27)31)18-20-6-4-3-5-7-20)12-14-26(15-13-25)17-21-8-10-22(29)11-9-21/h3-11,19,29H,12-18H2,1-2H3
• InChIKey: BXFFNNFWUJJYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.53596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7701092
• LogD (pH = 7.4): 2.5183682
• Log P: 3.4023905
• Molar Refractivity: 121.2807 cm^3
• Polarizability: 46.947304 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.18
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5