1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 646928
• Molecular Formular: C24H26N6O
• Molecular Mass: 414.50284
• Monoisotopic Mass: 414.21680948
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C2(CCN(c3nc4c(nc3)cccc4)CC2)CCC1
• Canonical SMILES: C1CN(C2(C1)CCN(CC2)c1cnc2c(n1)cccc2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C24H26N6O/c1-2-5-20-19(4-1)25-16-23(27-20)29-14-10-24(11-15-29)9-3-13-30(24)17-18-6-7-22(31-18)21-8-12-26-28-21/h1-2,4-8,12,16H,3,9-11,13-15,17H2,(H,26,28)
• InChIKey: DOHFIEPQWFONSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07405757
• LogD (pH = 7.4): 1.5030029
• Log P: 3.3999326
• Molar Refractivity: 120.4068 cm^3
• Polarizability: 48.094193 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -3.34
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4