methyl 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase ID: 658301
• Molecular Formular: C15H20N2O5S2
• Molecular Mass: 372.4597
• Monoisotopic Mass: 372.08136375
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C15H20N2O5S2/c1-22-15(19)14-12(6-9-23-14)24(20,21)16-7-2-4-11(10-16)17-8-3-5-13(17)18/h6,9,11H,2-5,7-8,10H2,1H3
• InChIKey: DSHQBFYWYWMBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• Synonyms: methyl 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8810933
• LogD (pH = 7.4): 0.88109344
• Log P: 0.88109344
• Molar Refractivity: 89.3213 cm^3
• Polarizability: 35.224068 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.79
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4