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

• ChemBase ID: 454716
• Molecular Formular: C11H18N2O5S
• Molecular Mass: 290.33602
• Monoisotopic Mass: 290.09364269
• SMILES: S(=O)(=O)(N1CCCC1)CCN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H18N2O5S/c14-10-7-9(11(15)16)8-12(10)5-6-19(17,18)13-3-1-2-4-13/h9H,1-8H2,(H,15,16)
• InChIKey: VGWSGKIDRSPQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6388013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5366309
• LogD (pH = 7.4): -5.0078197
• Log P: -1.6787169
• Molar Refractivity: 66.7966 cm^3
• Polarizability: 26.777239 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.72
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4