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

• ChemBase ID: 648711
• Molecular Formular: C17H20FNO3
• Molecular Mass: 305.3440032
• Monoisotopic Mass: 305.14272173
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)C1CCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)C(=O)C1CCCC1
• InChI: InChI=1S/C17H20FNO3/c18-13-7-5-11(6-8-13)14-9-19(10-15(14)17(21)22)16(20)12-3-1-2-4-12/h5-8,12,14-15H,1-4,9-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: UPWWOSXMTDZRDN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.334208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.319324
• LogD (pH = 7.4): -0.42590436
• Log P: 2.5119255
• Molar Refractivity: 79.2704 cm^3
• Polarizability: 30.559248 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: 2.77
• LOG S: -3.79
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3