ethyl 3-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase ID: 588743
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: c1(c(NC(=O)N2CC(CC2)(O)CO)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1CCC(C1)(O)CO)cccc2
• InChI: InChI=1S/C17H20N2O5S/c1-2-24-15(21)14-13(11-5-3-4-6-12(11)25-14)18-16(22)19-8-7-17(23,9-19)10-20/h3-6,20,23H,2,7-10H2,1H3,(H,18,22)
• InChIKey: UULHAQGCZKATNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonylamino]-1-benzothiophene-2-carboxylate
• Synonyms: ethyl 3-({[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)-1-benzothiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.835277
• LogD (pH = 7.4): 1.83516
• Log P: 1.8352785
• Molar Refractivity: 94.33 cm^3
• Polarizability: 36.730618 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.84
• LOG S: -4.28
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 5