8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 475769
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1ncc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccc(cn1)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H17N3O5/c19-12-7-10(14(22)23)15(17-12)3-5-18(6-4-15)11-2-1-9(8-16-11)13(20)21/h1-2,8,10H,3-7H2,(H,17,19)(H,20,21)(H,22,23)
• InChIKey: STKNLVCUENBQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5580726
• LogD (pH = 7.4): -6.14701
• Log P: -2.0087276
• Molar Refractivity: 79.5958 cm^3
• Polarizability: 29.907682 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.9712192

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.04
• LOG S: -1.95
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3