8-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 449547
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C17H26N4O4/c1-11-13(12(2)21(19-11)7-8-22)10-20-5-3-17(4-6-20)14(16(24)25)9-15(23)18-17/h14,22H,3-10H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: SDAKZTDSNLICGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.459763
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.188445
• LogD (pH = 7.4): -4.223823
• Log P: -4.187297
• Molar Refractivity: 103.234 cm^3
• Polarizability: 35.17277 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.49
• LOG S: -1.79
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5