4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid

• ChemBase ID: 343285
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)O)ncc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2ccnc(c2)C(=O)O)CCC1=O
• InChI: InChI=1S/C18H25N3O4/c1-25-10-9-21-13-18(6-3-16(21)22)5-2-8-20(12-18)14-4-7-19-15(11-14)17(23)24/h4,7,11H,2-3,5-6,8-10,12-13H2,1H3,(H,23,24)
• InChIKey: XWVYAWWVXPHYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1920054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7794218
• LogD (pH = 7.4): -0.79565203
• Log P: -0.7799746
• Molar Refractivity: 93.2655 cm^3
• Polarizability: 35.49603 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: 0.43
• LOG S: -2.1
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5