1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 825471
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c(nc[nH]1)C)CN1C2(CCN(c3nc4c(nc3)cccc4)CC2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H26N6/c1-16-19(24-15-23-16)14-27-10-4-7-21(27)8-11-26(12-9-21)20-13-22-17-5-2-3-6-18(17)25-20/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H,23,24)
• InChIKey: PIEOGARJYHSYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2647185
• LogD (pH = 7.4): 0.5226951
• Log P: 2.0153265
• Molar Refractivity: 107.1106 cm^3
• Polarizability: 42.024826 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: 1.26
• LOG S: -1.91
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3