1-[2-(1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 630956
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCn1cncc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCn1cncc1
• InChI: InChI=1S/C10H13N3O3/c14-9-5-8(10(15)16)6-13(9)4-3-12-2-1-11-7-12/h1-2,7-8H,3-6H2,(H,15,16)
• InChIKey: TVGSLHSLDXZRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0087657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8983167
• LogD (pH = 7.4): -2.5952291
• Log P: -1.8659294
• Molar Refractivity: 55.181 cm^3
• Polarizability: 21.136766 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -1.84
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4