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

• ChemBase ID: 612857
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1cc(ncc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-10-8-11(2-5-16-10)18-6-3-15(4-7-18)12(14(20)21)9-13(19)17-15/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,17,19)(H,20,21)
• InChIKey: PDYUUFUSSMDGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9705708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1175508
• LogD (pH = 7.4): -2.1349678
• Log P: -2.1293683
• Molar Refractivity: 76.6176 cm^3
• Polarizability: 29.219538 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2