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

• ChemBase ID: 424776
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C2(CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: c1ccc(nc1)N1CCC2(CC1)CCCN2Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C21H25N5O/c1-2-11-22-20(4-1)25-14-9-21(10-15-25)8-3-13-26(21)16-17-5-6-19(27-17)18-7-12-23-24-18/h1-2,4-7,11-12H,3,8-10,13-16H2,(H,23,24)
• InChIKey: GQHPNPVYZSUREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2035458
• LogD (pH = 7.4): 0.86134833
• Log P: 2.8564277
• Molar Refractivity: 106.8575 cm^3
• Polarizability: 41.44961 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.1
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4