(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 784838
• Molecular Formular: C20H18FNO5
• Molecular Mass: 371.3590232
• Monoisotopic Mass: 371.1169009
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(F)cccc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cc1ccccc1F
• InChI: InChI=1S/C20H18FNO5/c21-16-4-2-1-3-13(16)8-19(23)22-9-14(15(10-22)20(24)25)12-5-6-17-18(7-12)27-11-26-17/h1-7,14-15H,8-11H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: ITJQIQUJXUJAOL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.897027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6920038
• LogD (pH = 7.4): -0.91455966
• Log P: 2.3005652
• Molar Refractivity: 93.158 cm^3
• Polarizability: 36.01962 Å^3
• Polar Surface Area: 76.07 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.33
• Polar Surface Area: 76.07 Å^2