1-methyl-3-phenyl-8-(9H-purin-6-yl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 676142
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(c1c3c([nH]cn3)ncn1)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)c1ncnc2c1nc[nH]2)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-25-19(27)15(14-5-3-2-4-6-14)11-20(25)7-9-26(10-8-20)18-16-17(22-12-21-16)23-13-24-18/h2-6,12-13,15H,7-11H2,1H3,(H,21,22,23,24)
• InChIKey: OORMDOLJOSMXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-8-(9H-purin-6-yl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-methyl-3-phenyl-8-(9H-purin-6-yl)-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-methyl-3-phenyl-8-(9H-purin-6-yl)-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3753009
• LogD (pH = 7.4): 1.4823921
• Log P: 1.4872195
• Molar Refractivity: 103.5042 cm^3
• Polarizability: 39.256706 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: 2.42
• LOG S: -3.91
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2