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

• ChemBase ID: 650703
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: N1=C(NC(=O)C21CCN(c1c3c([nH]cn3)ncn1)CC2)C1CCCC1
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)c1ncnc2c1nc[nH]2)C1CCCC1
• InChI: InChI=1S/C17H21N7O/c25-16-17(23-13(22-16)11-3-1-2-4-11)5-7-24(8-6-17)15-12-14(19-9-18-12)20-10-21-15/h9-11H,1-8H2,(H,22,23,25)(H,18,19,20,21)
• InChIKey: OIZXTSHBZARQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.91824514
• LogD (pH = 7.4): 1.030686
• Log P: 1.035661
• Molar Refractivity: 92.858 cm^3
• Polarizability: 35.21373 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.49
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 2