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

• ChemBase ID: 357229
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: c1(S(=O)(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C15H22N4O5S/c1-3-19-13(8-10(2)17-19)25(23,24)18-6-4-15(5-7-18)11(14(21)22)9-12(20)16-15/h8,11H,3-7,9H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: OUCGEDVNVUCVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3000615
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5965555
• LogD (pH = 7.4): -4.8358226
• Log P: -1.408594
• Molar Refractivity: 99.2025 cm^3
• Polarizability: 34.834232 Å^3
• Polar Surface Area: 121.6 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: -1.14
• LOG S: -2.24
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3