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

• ChemBase ID: 447918
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: N1=C(NC(=O)C21CCN(CC2)Cc1ccc(c2ncccc2)cc1)c1ncccc1
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)Cc1ccc(cc1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C24H23N5O/c30-23-24(28-22(27-23)21-6-2-4-14-26-21)11-15-29(16-12-24)17-18-7-9-19(10-8-18)20-5-1-3-13-25-20/h1-10,13-14H,11-12,15-17H2,(H,27,28,30)
• InChIKey: JEULNIIEIXEFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39434865
• LogD (pH = 7.4): 1.3107516
• Log P: 2.7131686
• Molar Refractivity: 115.2789 cm^3
• Polarizability: 45.829273 Å^3
• Polar Surface Area: 70.48 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: 0.56
• LOG S: -2.58
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 4