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

• ChemBase ID: 410943
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1c[nH]nc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1c[nH]nc1)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c20-12-7-11(14(22)23)15(18-12)3-5-19(6-4-15)13(21)2-1-10-8-16-17-9-10/h8-9,11H,1-7H2,(H,16,17)(H,18,20)(H,22,23)
• InChIKey: JAUWBIBQWBKQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.118423
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8406398
• LogD (pH = 7.4): -4.530276
• Log P: -1.4403957
• Molar Refractivity: 80.966 cm^3
• Polarizability: 30.841972 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.44
• LOG S: -1.62
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4