5-{2-azaspiro[4.4]nonane-2-carbonyl}thiophene-2-carboxylic acid

• ChemBase ID: 705625
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CC2(CC1)CCCC2
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C14H17NO3S/c16-12(10-3-4-11(19-10)13(17)18)15-8-7-14(9-15)5-1-2-6-14/h3-4H,1-2,5-9H2,(H,17,18)
• InChIKey: XQOOWCFASAHJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azaspiro[4.4]nonane-2-carbonyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{2-azaspiro[4.4]nonane-2-carbonyl}thiophene-2-carboxylic acid
• Synonyms: 5-(2-azaspiro[4.4]non-2-ylcarbonyl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2930863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35890839
• LogD (pH = 7.4): -0.8792318
• Log P: 2.5483246
• Molar Refractivity: 72.6705 cm^3
• Polarizability: 27.52797 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.51
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2