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

• ChemBase ID: 486088
• Molecular Formular: C14H17ClN4O4
• Molecular Mass: 340.76218
• Monoisotopic Mass: 340.09383272
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1nn(cc1Cl)C)C(=O)O
• InChI: InChI=1S/C14H17ClN4O4/c1-18-7-9(15)11(17-18)12(21)19-4-2-14(3-5-19)8(13(22)23)6-10(20)16-14/h7-8H,2-6H2,1H3,(H,16,20)(H,22,23)
• InChIKey: GUQACIFEZXFRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.610211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6370978
• LogD (pH = 7.4): -4.09102
• Log P: -0.75155866
• Molar Refractivity: 91.9624 cm^3
• Polarizability: 30.752468 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.85
• LOG S: -1.42
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2