1-benzyl-3-methyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 652929
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(=O)[nH]c3c(c1)cccc3)CC2)Cc1ccccc1)C
• Canonical SMILES: CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2ccccc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-27-23(31)25(29(24(27)32)16-18-7-3-2-4-8-18)11-13-28(14-12-25)17-20-15-19-9-5-6-10-21(19)26-22(20)30/h2-10,15H,11-14,16-17H2,1H3,(H,26,30)
• InChIKey: JRSMVNDXIYGFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-methyl-8-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-methyl-8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6886681
• LogD (pH = 7.4): 1.0581062
• Log P: 2.2070568
• Molar Refractivity: 124.0927 cm^3
• Polarizability: 46.645546 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -4.09
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4