(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(propane-2-sulfonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 638968
• Molecular Formular: C15H19NO6S
• Molecular Mass: 341.37946
• Monoisotopic Mass: 341.09330833
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C15H19NO6S/c1-9(2)23(19,20)16-6-11(12(7-16)15(17)18)10-3-4-13-14(5-10)22-8-21-13/h3-5,9,11-12H,6-8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: NJYCMRVYPSFGBW-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(propane-2-sulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(propane-2-sulfonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(isopropylsulfonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.626061
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9738874
• LogD (pH = 7.4): -2.437443
• Log P: 0.89632374
• Molar Refractivity: 81.2357 cm^3
• Polarizability: 32.752033 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -3.05
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3