8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 510606
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C20H23N7O/c21-19-23-17-15(11-22-25-17)18(24-19)26-8-6-20(7-9-26)10-16(28)27(13-20)12-14-4-2-1-3-5-14/h1-5,11H,6-10,12-13H2,(H3,21,22,23,24,25)
• InChIKey: BOAXOQGFAANGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6197934
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.54560053
• LogD (pH = 7.4): 0.8790227
• Log P: 1.4570687
• Molar Refractivity: 109.2522 cm^3
• Polarizability: 40.385445 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.93
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 3