(3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 524575
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)N(Cc1ccccc1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C16H24N2O4S/c1-12(2)14-10-18(11-15(14)16(19)20)23(21,22)17(3)9-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: YRVPXSQUKQCQPU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[benzyl(methyl)amino]sulfonyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.093097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.088514276
• LogD (pH = 7.4): -1.5944053
• Log P: 1.5088835
• Molar Refractivity: 88.2891 cm^3
• Polarizability: 35.390568 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.41
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4