(3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 544075
• Molecular Formular: C18H15ClFNO3
• Molecular Mass: 347.7680032
• Monoisotopic Mass: 347.07244925
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H15ClFNO3/c19-13-6-4-11(5-7-13)17(22)21-9-15(16(10-21)18(23)24)12-2-1-3-14(20)8-12/h1-8,15-16H,9-10H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: AXFLGRQEMWGISB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9539144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7474319
• LogD (pH = 7.4): 0.1163048
• Log P: 3.301211
• Molar Refractivity: 88.1445 cm^3
• Polarizability: 33.360455 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: 2.74
• LOG S: -4.08
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3