1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 841698
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H13N3O3/c1-7-3-13-9(4-12-7)6-14-5-8(11(16)17)2-10(14)15/h3-4,8H,2,5-6H2,1H3,(H,16,17)
• InChIKey: AUWCPCUYEPXWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4094715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5557618
• LogD (pH = 7.4): -4.876328
• Log P: -1.4753109
• Molar Refractivity: 57.6086 cm^3
• Polarizability: 22.44064 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -1.75
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3