5-oxo-1-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 462232
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCSc1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCSc1ccccn1
• InChI: InChI=1S/C12H14N2O3S/c15-11-7-9(12(16)17)8-14(11)5-6-18-10-3-1-2-4-13-10/h1-4,9H,5-8H2,(H,16,17)
• InChIKey: BSMYSBAZHJQVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[2-(pyridin-2-ylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[2-(pyridin-2-ylthio)ethyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0149977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.256629
• LogD (pH = 7.4): -2.7431788
• Log P: -0.114104964
• Molar Refractivity: 68.4482 cm^3
• Polarizability: 26.425785 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.45
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5