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

• ChemBase ID: 759009
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(cn(nc1)CC)CN1C2(CCN(c3nc4c(nc3)cccc4)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H28N6/c1-2-28-17-18(14-24-28)16-27-11-5-8-22(27)9-12-26(13-10-22)21-15-23-19-6-3-4-7-20(19)25-21/h3-4,6-7,14-15,17H,2,5,8-13,16H2,1H3
• InChIKey: KHPFCOJWSMNFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2760023
• LogD (pH = 7.4): 1.365288
• Log P: 2.867093
• Molar Refractivity: 123.3388 cm^3
• Polarizability: 43.85786 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: 1.66
• LOG S: -2.35
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4