(3S,4R)-1-(3-methanesulfonylpropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 860809
• Molecular Formular: C16H21NO6S
• Molecular Mass: 355.40604
• Monoisotopic Mass: 355.1089584
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCS(=O)(=O)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C16H21NO6S/c1-23-12-5-3-4-11(8-12)13-9-17(10-14(13)16(19)20)15(18)6-7-24(2,21)22/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: PLGLSHISLZDFIN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-methanesulfonylpropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-methanesulfonylpropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.843626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3278968
• LogD (pH = 7.4): -3.9096262
• Log P: -0.667822
• Molar Refractivity: 87.5063 cm^3
• Polarizability: 34.69708 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.26
• LOG S: -2.01
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 6