(4S)-4-amino-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase ID: 572773
• Molecular Formular: C10H11N5O3
• Molecular Mass: 249.22604
• Monoisotopic Mass: 249.08618924
• SMILES: n1c(noc1[C@H](CCC(=O)O)N)c1nnccc1
• Canonical SMILES: N[C@H](c1nc(no1)c1cccnn1)CCC(=O)O
• InChI: InChI=1S/C10H11N5O3/c11-6(3-4-8(16)17)10-13-9(15-18-10)7-2-1-5-12-14-7/h1-2,5-6H,3-4,11H2,(H,16,17)/t6-/m0/s1
• InChIKey: UCEPBXLBHZMBLM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: (4S)-4-amino-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: (4S)-4-amino-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8218265
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8482747
• LogD (pH = 7.4): -3.099618
• Log P: -2.853548
• Molar Refractivity: 72.5043 cm^3
• Polarizability: 23.46573 Å^3
• Polar Surface Area: 128.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.14
• LOG S: -4.28
• Polar Surface Area: 128.02 Å^2
• Rotatable Bonds: 5