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

• ChemBase ID: 605825
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCn1nc(cc1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-11-9-12(2)21(19-11)6-3-15(23)20-7-4-17(5-8-20)13(16(24)25)10-14(22)18-17/h9,13H,3-8,10H2,1-2H3,(H,18,22)(H,24,25)
• InChIKey: TYOPYLYNHAGWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1677194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.772853
• LogD (pH = 7.4): -4.4540405
• Log P: -1.6951598
• Molar Refractivity: 100.7986 cm^3
• Polarizability: 34.342937 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.56
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4