2-(4-chlorophenyl)-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 479719
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: N1=C(NC(=O)C21CCN(CC2)Cc1ccc(cc1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N=C(NC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-27-18-8-2-15(3-9-18)14-25-12-10-21(11-13-25)20(26)23-19(24-21)16-4-6-17(22)7-5-16/h2-9H,10-14H2,1H3,(H,23,24,26)
• InChIKey: SXORNJUBJRZZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(4-chlorophenyl)-8-(4-methoxybenzyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.768548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31963018
• LogD (pH = 7.4): 2.0756469
• Log P: 3.1759608
• Molar Refractivity: 106.4685 cm^3
• Polarizability: 41.02613 Å^3
• Polar Surface Area: 53.93 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: 1.91
• LOG S: -3.63
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4