2-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 527324
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: c1(cn(nc1)CC=C)CN1CC2(CC1)CCNCC2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C15H24N4/c1-2-8-19-12-14(10-17-19)11-18-9-5-15(13-18)3-6-16-7-4-15/h2,10,12,16H,1,3-9,11,13H2
• InChIKey: FDOGPVCQDAFMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(1-allyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.32542
• LogD (pH = 7.4): -3.2357092
• Log P: 1.0825794
• Molar Refractivity: 90.3077 cm^3
• Polarizability: 30.596275 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -0.89
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4