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

• ChemBase ID: 373480
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1n(ncc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccnn1C)C
• InChI: InChI=1S/C17H24N4O4/c1-19-15(23)11-13(16(24)25)17(19)6-9-21(10-7-17)14(22)4-3-12-5-8-18-20(12)2/h5,8,13H,3-4,6-7,9-11H2,1-2H3,(H,24,25)
• InChIKey: HERIASGJQYKHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.264701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5889516
• LogD (pH = 7.4): -4.319033
• Log P: -1.3289499
• Molar Refractivity: 101.1102 cm^3
• Polarizability: 34.416344 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.6
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4