2-[2-(1H-imidazol-4-yl)ethyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 405090
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c12c(N3CC4(CN(C(=O)CC4)CCc4nc[nH]c4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H24N8O/c28-15-2-5-19(9-26(15)7-3-14-8-20-11-21-14)4-1-6-27(10-19)18-16-17(23-12-22-16)24-13-25-18/h8,11-13H,1-7,9-10H2,(H,20,21)(H,22,23,24,25)
• InChIKey: WRAZBDFMYQRQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.90514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5335055
• LogD (pH = 7.4): 0.25760135
• Log P: 0.3708956
• Molar Refractivity: 105.0802 cm^3
• Polarizability: 39.778233 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.87
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4