2-ethyl-4-phenyl-9-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 381660
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c12c(N3CCC4(CC(CN(C4)CC)c4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ncnc2c1nc[nH]2)c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-2-27-13-18(17-6-4-3-5-7-17)12-22(14-27)8-10-28(11-9-22)21-19-20(24-15-23-19)25-16-26-21/h3-7,15-16,18H,2,8-14H2,1H3,(H,23,24,25,26)
• InChIKey: ZTCRPBLOSDCLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-phenyl-9-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-4-phenyl-9-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-4-phenyl-9-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.124025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42391396
• LogD (pH = 7.4): 0.7359561
• Log P: 2.5563283
• Molar Refractivity: 113.1793 cm^3
• Polarizability: 43.193478 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -4.63
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3