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

• ChemBase ID: 322779
• Molecular Formular: C13H18N4O5S
• Molecular Mass: 342.37082
• Monoisotopic Mass: 342.0997907
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C13H18N4O5S/c1-16-11(18)6-10(12(19)20)13(16)2-4-17(5-3-13)23(21,22)9-7-14-15-8-9/h7-8,10H,2-6H2,1H3,(H,14,15)(H,19,20)
• InChIKey: YPLTZIFOSRXGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.420725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.954587
• LogD (pH = 7.4): -5.2852182
• Log P: -1.8860632
• Molar Refractivity: 80.2898 cm^3
• Polarizability: 31.345434 Å^3
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.73
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 2