2-(2-phenylethyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 573345
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c12c(N3CC4(CN(C(=O)CC4)CCc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C22H26N6O/c29-18-7-10-22(13-27(18)12-8-17-5-2-1-3-6-17)9-4-11-28(14-22)21-19-20(24-15-23-19)25-16-26-21/h1-3,5-6,15-16H,4,7-14H2,(H,23,24,25,26)
• InChIKey: CIMWHQFQQJFFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-phenylethyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-phenylethyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3482726
• LogD (pH = 7.4): 2.4547353
• Log P: 2.4595423
• Molar Refractivity: 112.7032 cm^3
• Polarizability: 42.940517 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.98
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4