methyl (2S,4R)-1-methyl-4-[(E)-2-phenylethenesulfonamido]pyrrolidine-2-carboxylate

• ChemBase ID: 492756
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)/C=C/c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H20N2O4S/c1-17-11-13(10-14(17)15(18)21-2)16-22(19,20)9-8-12-6-4-3-5-7-12/h3-9,13-14,16H,10-11H2,1-2H3/b9-8+/t13-,14+/m1/s1
• InChIKey: ZEYYEUBPJYCZMY-VRZZLATASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[(E)-2-phenylethenesulfonamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[(E)-2-phenylethenesulfonamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-({[(E)-2-phenylvinyl]sulfonyl}amino)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.386097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59100056
• LogD (pH = 7.4): 0.8222498
• Log P: 0.82659346
• Molar Refractivity: 84.0738 cm^3
• Polarizability: 33.628742 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -2.12
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5