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

• ChemBase ID: 663057
• Molecular Formular: C15H19NO6S
• Molecular Mass: 341.37946
• Monoisotopic Mass: 341.09330833
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CCS(=O)(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)CCS(=O)(=O)C
• InChI: InChI=1S/C15H19NO6S/c1-23(19,20)5-4-16-7-11(12(8-16)15(17)18)10-2-3-13-14(6-10)22-9-21-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: MSMKFEVJWPINOJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methanesulfonylethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methanesulfonylethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7143483
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.9318945
• LogD (pH = 7.4): -3.247779
• Log P: -2.9281304
• Molar Refractivity: 82.0159 cm^3
• Polarizability: 33.11991 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.55
• LOG S: -4.23
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5