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

• ChemBase ID: 684542
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C16H24N4O5S/c1-4-19-10-13(11(2)17-19)26(24,25)20-7-5-16(6-8-20)12(15(22)23)9-14(21)18(16)3/h10,12H,4-9H2,1-3H3,(H,22,23)
• InChIKey: HZPDOOFDKFITQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3659499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4015243
• LogD (pH = 7.4): -4.6872606
• Log P: -1.3874562
• Molar Refractivity: 104.8459 cm^3
• Polarizability: 36.6516 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -2.44
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3