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

• ChemBase ID: 541015
• Molecular Formular: C14H16FNO3S
• Molecular Mass: 297.3451432
• Monoisotopic Mass: 297.0834926
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C14H16FNO3S/c1-20-8-13(17)16-6-11(12(7-16)14(18)19)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: WJHLYSDUMLRUGB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-[(methylthio)acetyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1960893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1341793
• LogD (pH = 7.4): -1.579547
• Log P: 1.4565666
• Molar Refractivity: 75.1494 cm^3
• Polarizability: 28.853676 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.01
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4