1-(1H-imidazol-2-ylmethyl)-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 511584
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(N2CCC3(N(Cc4ncc[nH]4)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: C1CN(C2(C1)CCN(CC2)c1cnc2c(n1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H24N6/c1-2-5-17-16(4-1)23-14-19(24-17)25-12-7-20(8-13-25)6-3-11-26(20)15-18-21-9-10-22-18/h1-2,4-5,9-10,14H,3,6-8,11-13,15H2,(H,21,22)
• InChIKey: IONRFFHJZGGNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-[1-(1H-imidazol-2-ylmethyl)-1,8-diazaspiro[4.5]dec-8-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6180105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15180928
• LogD (pH = 7.4): 1.4547048
• Log P: 2.0371215
• Molar Refractivity: 101.9686 cm^3
• Polarizability: 40.258347 Å^3
• Polar Surface Area: 60.94 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: 1.3
• LOG S: -1.84
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3