(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 541258
• Molecular Formular: C19H20FNO4S
• Molecular Mass: 377.4298032
• Monoisotopic Mass: 377.10970735
• SMILES: S(=O)(=O)(CCN1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H20FNO4S/c20-15-8-6-14(7-9-15)17-12-21(13-18(17)19(22)23)10-11-26(24,25)16-4-2-1-3-5-16/h1-9,17-18H,10-13H2,(H,22,23)/t17-,18+/m0/s1
• InChIKey: WIXBNIBWSNTDMX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-[2-(phenylsulfonyl)ethyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8618417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29096955
• LogD (pH = 7.4): -0.58554846
• Log P: -0.28831056
• Molar Refractivity: 95.994 cm^3
• Polarizability: 37.959404 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -6.1
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6