8-[(4-acetylphenyl)methyl]-2-(pyridin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 678808
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1=C(NC(=O)C21CCN(CC2)Cc1ccc(C(=O)C)cc1)c1ncccc1
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)Cc1ccc(cc1)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-15(26)17-7-5-16(6-8-17)14-25-12-9-21(10-13-25)20(27)23-19(24-21)18-4-2-3-11-22-18/h2-8,11H,9-10,12-14H2,1H3,(H,23,24,27)
• InChIKey: ZTSAHJWGWBQDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-acetylphenyl)methyl]-2-(pyridin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[(4-acetylphenyl)methyl]-2-(pyridin-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(4-acetylbenzyl)-2-pyridin-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7601192
• LogD (pH = 7.4): 0.95544577
• Log P: 1.4554129
• Molar Refractivity: 103.0744 cm^3
• Polarizability: 39.483067 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.64
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4