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

• ChemBase ID: 857080
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: n1c(cc([nH]1)CC(C)C)CN1C2(CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC21CCN(CC2)c1ncccn1)C
• InChI: InChI=1S/C20H30N6/c1-16(2)13-17-14-18(24-23-17)15-26-10-3-5-20(26)6-11-25(12-7-20)19-21-8-4-9-22-19/h4,8-9,14,16H,3,5-7,10-13,15H2,1-2H3,(H,23,24)
• InChIKey: LJKGEZXYRDMHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23899074
• LogD (pH = 7.4): 2.009432
• Log P: 2.7567382
• Molar Refractivity: 106.5797 cm^3
• Polarizability: 40.008152 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -3.78
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5