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

• ChemBase ID: 433120
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(n(ccn1)CC)CN1C2(CCN(c3nc4c(nc3)cccc4)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H28N6/c1-2-26-15-11-23-21(26)17-28-12-5-8-22(28)9-13-27(14-10-22)20-16-24-18-6-3-4-7-19(18)25-20/h3-4,6-7,11,15-16H,2,5,8-10,12-14,17H2,1H3
• InChIKey: FZHMYRAVRRNKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23069468
• LogD (pH = 7.4): 1.9045494
• Log P: 2.6176057
• Molar Refractivity: 111.6139 cm^3
• Polarizability: 43.86556 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -2.71
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4