(3S,4R)-1-(ethanesulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 767272
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]([C@@H](C1)c1cccnc1)C(=O)O
• InChI: InChI=1S/C12H16N2O4S/c1-2-19(17,18)14-7-10(11(8-14)12(15)16)9-4-3-5-13-6-9/h3-6,10-11H,2,7-8H2,1H3,(H,15,16)/t10-,11+/m0/s1
• InChIKey: UDXDIGFLCATLBQ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(ethanesulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(ethanesulfonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(ethylsulfonyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1358643
• LogD (pH = 7.4): -3.68988
• Log P: -1.5102402
• Molar Refractivity: 68.7693 cm^3
• Polarizability: 27.51075 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: 0.11
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3