2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 350373
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(nonc1C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C14H16N4O3/c1-9-13(17-21-16-9)12-5-3-7-18(12)8-11-10(14(19)20)4-2-6-15-11/h2,4,6,12H,3,5,7-8H2,1H3,(H,19,20)
• InChIKey: OQPAXEDUOXMKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1600509
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8185492
• LogD (pH = 7.4): -2.6589067
• Log P: -1.7770773
• Molar Refractivity: 75.5166 cm^3
• Polarizability: 28.304184 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.97
• LOG S: -2.13
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4