8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 500921
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C18H20N4O4/c1-25-13-4-2-12(3-5-13)14-10-15(21-20-14)16(23)22-8-6-18(7-9-22)11-19-17(24)26-18/h2-5,10H,6-9,11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: MMNJWRUFEYIKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4306755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7723158
• LogD (pH = 7.4): 0.76845783
• Log P: 0.7723871
• Molar Refractivity: 94.0919 cm^3
• Polarizability: 36.79954 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.11
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 3