(3S,4R)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 738013
• Molecular Formular: C20H20FNO3S
• Molecular Mass: 373.4411032
• Monoisotopic Mass: 373.11479273
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H20FNO3S/c21-14-6-3-5-12(8-14)16-9-22(10-17(16)20(24)25)19(23)18-15-7-2-1-4-13(15)11-26-18/h3,5-6,8,11,16-17H,1-2,4,7,9-10H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: IPLRAHUSNZXTGK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6282916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1367939
• LogD (pH = 7.4): 1.3597785
• Log P: 4.062302
• Molar Refractivity: 97.7118 cm^3
• Polarizability: 36.62436 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -5.32
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3