4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid

• ChemBase ID: 329095
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2cc(C(=O)O)ncc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-24-10-9-19-7-2-4-17(16(19)23)5-8-20(12-17)13-3-6-18-14(11-13)15(21)22/h3,6,11H,2,4-5,7-10,12H2,1H3,(H,21,22)
• InChIKey: QFKVCTWCDBTADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1916275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86795926
• LogD (pH = 7.4): -0.88433087
• Log P: -0.8674968
• Molar Refractivity: 88.8703 cm^3
• Polarizability: 33.664898 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -2.99
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5