8-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 574764
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(ncc(c1)CN1CCC2(OC(=O)NC2)CCC1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C22H30N4O2/c1-2-3-5-18-6-8-20(9-7-18)26-16-19(14-24-26)15-25-12-4-10-22(11-13-25)17-23-21(27)28-22/h6-9,14,16H,2-5,10-13,15,17H2,1H3,(H,23,27)
• InChIKey: GJRDFJKMHJGSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8813186
• LogD (pH = 7.4): 2.6304698
• Log P: 3.7665105
• Molar Refractivity: 110.821 cm^3
• Polarizability: 43.233147 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.48
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6