8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 549263
• Molecular Formular: C15H16ClN3O5
• Molecular Mass: 353.75764
• Monoisotopic Mass: 353.07784831
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1ncc(C(=O)O)cc1Cl)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ncc(cc1Cl)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H16ClN3O5/c16-10-5-8(13(21)22)7-17-12(10)19-3-1-15(2-4-19)9(14(23)24)6-11(20)18-15/h5,7,9H,1-4,6H2,(H,18,20)(H,21,22)(H,23,24)
• InChIKey: QNUYCNNEZHLDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8802075
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2634401
• LogD (pH = 7.4): -6.2799973
• Log P: -0.69800395
• Molar Refractivity: 84.4006 cm^3
• Polarizability: 31.886585 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.58
• LOG S: -2.27
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3