methyl (2S,4S)-4-[2-(methoxycarbonyl)thiophene-3-sulfonamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 482122
• Molecular Formular: C13H18N2O6S2
• Molecular Mass: 362.42182
• Monoisotopic Mass: 362.06062831
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccsc1C(=O)OC
• InChI: InChI=1S/C13H18N2O6S2/c1-15-7-8(6-9(15)12(16)20-2)14-23(18,19)10-4-5-22-11(10)13(17)21-3/h4-5,8-9,14H,6-7H2,1-3H3/t8-,9-/m0/s1
• InChIKey: WNGQNSPOHCUODU-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-(methoxycarbonyl)thiophene-3-sulfonamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[2-(methoxycarbonyl)thiophene-3-sulfonamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-({[2-(methoxycarbonyl)-3-thienyl]sulfonyl}amino)-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.708305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42614418
• LogD (pH = 7.4): 0.5022271
• Log P: 0.521991
• Molar Refractivity: 83.2125 cm^3
• Polarizability: 33.40502 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.56
• LOG S: -2.17
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6