8-(3-methyl-1H-pyrazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 854574
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1[nH]nc(c1)C)C(=O)O
• InChI: InChI=1S/C14H18N4O4/c1-8-6-10(17-16-8)12(20)18-4-2-14(3-5-18)9(13(21)22)7-11(19)15-14/h6,9H,2-5,7H2,1H3,(H,15,19)(H,16,17)(H,21,22)
• InChIKey: XFLCBMNMDSENBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methyl-1H-pyrazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-methyl-2H-pyrazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7413003
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5910003
• LogD (pH = 7.4): -5.11147
• Log P: -1.9450755
• Molar Refractivity: 76.7826 cm^3
• Polarizability: 28.751879 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.69
• LOG S: -0.45
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 2