2-ethyl-8-(9H-purin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 790577
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC)CC2)ncc2c1[nH]cn2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)c1ncc2c(n1)[nH]cn2
• InChI: InChI=1S/C15H20N6O/c1-2-20-9-15(7-12(20)22)3-5-21(6-4-15)14-16-8-11-13(19-14)18-10-17-11/h8,10H,2-7,9H2,1H3,(H,16,17,18,19)
• InChIKey: WFLQIYSMIHRBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-(9H-purin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-ethyl-8-(9H-purin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-ethyl-8-(9H-purin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5296545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19941917
• LogD (pH = 7.4): 0.2852568
• Log P: 0.28706822
• Molar Refractivity: 83.2697 cm^3
• Polarizability: 31.52167 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -2.74
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2