2-methyl-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 517379
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: c12c(N3CCC4(N=C(NC4=O)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C13H15N7O/c1-8-18-12(21)13(19-8)2-4-20(5-3-13)11-9-10(15-6-14-9)16-7-17-11/h6-7H,2-5H2,1H3,(H,18,19,21)(H,14,15,16,17)
• InChIKey: SABMEJDXCBDMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-methyl-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-methyl-8-(9H-purin-6-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8403635
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7510356
• LogD (pH = 7.4): -0.63825685
• Log P: -0.6332725
• Molar Refractivity: 76.2568 cm^3
• Polarizability: 28.596878 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.96
• LOG S: -0.92
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 1