3-ethyl-8-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 702685
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C20H24N4O4/c1-3-23-13-20(28-19(23)26)7-9-24(10-8-20)18(25)16-12-21-22-17(16)14-5-4-6-15(11-14)27-2/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,21,22)
• InChIKey: ZESIWMNNOQJQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-8-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-ethyl-8-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4328431
• LogD (pH = 7.4): 1.432611
• Log P: 1.43287
• Molar Refractivity: 103.8597 cm^3
• Polarizability: 40.47538 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.94
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4