8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 355838
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C15H24N4O4S/c1-3-19-11(2)13(9-17-19)24(22,23)18-6-4-15(5-7-18)8-12(14(20)21)16-10-15/h9,12,16H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: ZIEKJMYRBYBVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.4175285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7618916
• LogD (pH = 7.4): -2.7619486
• Log P: -2.7618747
• Molar Refractivity: 100.2818 cm^3
• Polarizability: 35.056602 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -4.08
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3