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

• ChemBase ID: 743693
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c1(c(n(nc1)CCC)C)CN1C2(CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C20H30N6/c1-3-11-26-17(2)18(15-23-26)16-25-12-4-6-20(25)7-13-24(14-8-20)19-21-9-5-10-22-19/h5,9-10,15H,3-4,6-8,11-14,16H2,1-2H3
• InChIKey: HYFIBNINPNWOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.79596746
• LogD (pH = 7.4): 0.7817139
• Log P: 2.4241624
• Molar Refractivity: 117.9169 cm^3
• Polarizability: 39.926807 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.36
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5