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

• ChemBase ID: 561216
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cn1nc(cc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cn1ccc(n1)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-10-2-5-19(17-10)9-13(21)18-6-3-15(4-7-18)11(14(22)23)8-12(20)16-15/h2,5,11H,3-4,6-9H2,1H3,(H,16,20)(H,22,23)
• InChIKey: SYGZNIIOOQMGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9837708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.349821
• LogD (pH = 7.4): -4.977626
• Log P: -2.055214
• Molar Refractivity: 90.9495 cm^3
• Polarizability: 30.76755 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: 5
• H Donor: 2
• Log P: -1.21
• LOG S: -1.81
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3