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

• ChemBase ID: 504035
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H19N3O5/c1-24-13-8-10(2-5-17-13)14(21)19-6-3-16(4-7-19)11(15(22)23)9-12(20)18-16/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,18,20)(H,22,23)
• InChIKey: UKPKUOHWCWMYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methoxypyridine-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-methoxypyridine-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2-methoxyisonicotinoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.611054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.84022
• LogD (pH = 7.4): -4.291277
• Log P: -0.95019984
• Molar Refractivity: 83.246 cm^3
• Polarizability: 31.774193 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.06
• LOG S: -2.04
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 3