8-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 353306
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H18N4O4/c1-19-6-2-3-13(19)11-9-12(18-17-11)14(21)20-7-4-16(5-8-20)10-23-15(22)24-16/h2-3,6,9H,4-5,7-8,10H2,1H3,(H,17,18)
• InChIKey: VCSPDBLDZBGEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.34808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88270944
• LogD (pH = 7.4): 0.8780327
• Log P: 0.88278025
• Molar Refractivity: 85.2119 cm^3
• Polarizability: 33.326862 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.17
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2