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

• ChemBase ID: 617516
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(c(n(nc1)C)C)CN1C2(CCN(c3nc4c(nc3)cccc4)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H28N6/c1-17-18(14-24-26(17)2)16-28-11-5-8-22(28)9-12-27(13-10-22)21-15-23-19-6-3-4-7-20(19)25-21/h3-4,6-7,14-15H,5,8-13,16H2,1-2H3
• InChIKey: LYYIIPIHAZQFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-{1-[(1,5-dimethyl-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): -0.57537574
• LogD (pH = 7.4): 0.9210535
• Log P: 2.7098465
• Molar Refractivity: 123.7399 cm^3
• Polarizability: 43.777218 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -2.29
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3