(3S,4S)-1-(2-cyanobenzenesulfonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 500674
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: S(=O)(=O)(N1C[C@@H](C(=O)O)[C@@H](C1)CCC)c1c(C#N)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C15H18N2O4S/c1-2-5-12-9-17(10-13(12)15(18)19)22(20,21)14-7-4-3-6-11(14)8-16/h3-4,6-7,12-13H,2,5,9-10H2,1H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: ODJBUYJPCKPBHZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-cyanobenzenesulfonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-cyanobenzenesulfonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-cyanophenyl)sulfonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0131392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52930206
• LogD (pH = 7.4): -1.5517269
• Log P: 1.9212846
• Molar Refractivity: 81.0314 cm^3
• Polarizability: 32.016888 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.5
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 4