2-(3-phenylpropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 759575
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c12c(N3CCC4(CN(C(=O)C4)CCCc4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C22H26N6O/c29-18-13-22(14-28(18)10-4-7-17-5-2-1-3-6-17)8-11-27(12-9-22)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: VOHKTSPIUOTZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-phenylpropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-phenylpropyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1915817
• LogD (pH = 7.4): 2.2988029
• Log P: 2.3036346
• Molar Refractivity: 112.8572 cm^3
• Polarizability: 42.940697 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• 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: 5