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

• ChemBase ID: 766697
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c12c(N3CCC4(CN(C(=O)CC4)CCCn4cncc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H26N8O/c29-16-2-3-20(12-28(16)8-1-7-26-11-6-21-15-26)4-9-27(10-5-20)19-17-18(23-13-22-17)24-14-25-19/h6,11,13-15H,1-5,7-10,12H2,(H,22,23,24,25)
• InChIKey: GJMWQYQMYPTRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39154583
• LogD (pH = 7.4): 0.09933863
• Log P: 0.25738707
• Molar Refractivity: 110.2955 cm^3
• Polarizability: 41.615482 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -3.14
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5