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

• ChemBase ID: 664735
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c12c(N3CCC4(CN(C(=O)C4)Cc4cc(OC)ccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H24N6O2/c1-29-16-4-2-3-15(9-16)11-27-12-21(10-17(27)28)5-7-26(8-6-21)20-18-19(23-13-22-18)24-14-25-20/h2-4,9,13-14H,5-8,10-12H2,1H3,(H,22,23,24,25)
• InChIKey: GVQWUEBPOMXQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840509
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3006808
• LogD (pH = 7.4): 1.4079018
• Log P: 1.4127336
• Molar Refractivity: 109.9644 cm^3
• Polarizability: 41.780773 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.08
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4