1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 836609
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c1([nH]nc(c1)CN1C2(CCN(c3ncccn3)CC2)CCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC21CCN(CC2)c1ncccn1)(C)C
• InChI: InChI=1S/C20H30N6/c1-19(2,3)17-14-16(23-24-17)15-26-11-4-6-20(26)7-12-25(13-8-20)18-21-9-5-10-22-18/h5,9-10,14H,4,6-8,11-13,15H2,1-3H3,(H,23,24)
• InChIKey: VOUVHHDDGIFLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.381947
• LogD (pH = 7.4): 2.135904
• Log P: 2.768124
• Molar Refractivity: 106.2998 cm^3
• Polarizability: 40.007324 Å^3
• Polar Surface Area: 60.94 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: 3.34
• LOG S: -3.63
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4