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

• ChemBase ID: 628973
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S(=O)(=O)(c1n(ncc1)CCC)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCCn1nccc1S(=O)(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C16H24N4O5S/c1-3-8-20-14(4-7-17-20)26(24,25)19-9-5-16(6-10-19)12(15(22)23)11-13(21)18(16)2/h4,7,12H,3,5-6,8-11H2,1-2H3,(H,22,23)
• InChIKey: YBFHSRVKFZURSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3823404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.898747
• LogD (pH = 7.4): -4.2012124
• Log P: -0.7937657
• Molar Refractivity: 104.0317 cm^3
• Polarizability: 36.72943 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.01
• LOG S: -3.3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4