2-oxo-N-[3-(1H-pyrazol-5-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 571588
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C17H18N4O4/c22-15(21-8-5-17(6-9-21)11-24-16(23)25-17)19-13-3-1-2-12(10-13)14-4-7-18-20-14/h1-4,7,10H,5-6,8-9,11H2,(H,18,20)(H,19,22)
• InChIKey: PGFWIXYNCRXUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[3-(1H-pyrazol-5-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-oxo-N-[3-(2H-pyrazol-3-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-oxo-N-[3-(1H-pyrazol-5-yl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3267361
• LogD (pH = 7.4): 1.3268783
• Log P: 1.3268932
• Molar Refractivity: 90.5122 cm^3
• Polarizability: 35.165844 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.25
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 2