7-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 434281
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H20N4O4/c1-25-15-6-3-2-5-14(15)22-10-13(9-20-22)16(23)21-8-4-7-18(12-21)11-19-17(24)26-18/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,19,24)
• InChIKey: UXSKDABODINMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0583426
• LogD (pH = 7.4): 1.0583442
• Log P: 1.0583477
• Molar Refractivity: 93.9037 cm^3
• Polarizability: 36.146244 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.87
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3