8-(6-methylpyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 517065
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-10-2-3-11(9-17-10)14(21)19-6-4-16(5-7-19)12(15(22)23)8-13(20)18-16/h2-3,9,12H,4-8H2,1H3,(H,18,20)(H,22,23)
• InChIKey: UEDAKNGTIZKLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-methylpyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(6-methylpyridine-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(6-methylpyridin-3-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.653915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9996545
• LogD (pH = 7.4): -4.5248127
• Log P: -2.1443882
• Molar Refractivity: 81.0608 cm^3
• Polarizability: 30.969305 Å^3
• Polar Surface Area: 99.6 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: -1.76
• LOG S: -1.32
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2