2-[(3,5-difluorophenyl)methyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 518754
• Molecular Formular: C20H20F2N6O
• Molecular Mass: 398.4092064
• Monoisotopic Mass: 398.16666573
• SMILES: c12c(N3CCC4(CN(C(=O)C4)Cc4cc(cc(c4)F)F)CC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H20F2N6O/c21-14-5-13(6-15(22)7-14)9-28-10-20(8-16(28)29)1-3-27(4-2-20)19-17-18(24-11-23-17)25-12-26-19/h5-7,11-12H,1-4,8-10H2,(H,23,24,25,26)
• InChIKey: JBLVMXPRZPRBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-difluorophenyl)methyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3,5-difluorophenyl)methyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,5-difluorobenzyl)-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): 1.7437558
• LogD (pH = 7.4): 1.850977
• Log P: 1.8558087
• Molar Refractivity: 103.934 cm^3
• Polarizability: 38.667084 Å^3
• Polar Surface Area: 78.01 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: 2.59
• LOG S: -4.32
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3