(3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 831851
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N(Cc1ccccc1)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H22N2O4S/c1-17(9-12-5-3-2-4-6-12)23(21,22)18-10-14(13-7-8-13)15(11-18)16(19)20/h2-6,13-15H,7-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: AGANRRXLQQBBPU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[benzyl(methyl)sulfamoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[benzyl(methyl)amino]sulfonyl}-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9908395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47316763
• LogD (pH = 7.4): -2.11917
• Log P: 1.0451576
• Molar Refractivity: 86.4869 cm^3
• Polarizability: 34.672535 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: 0.8
• LOG S: -1.96
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4