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

• ChemBase ID: 414729
• Molecular Formular: C21H19FN2O3
• Molecular Mass: 366.3855632
• Monoisotopic Mass: 366.1379707
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19FN2O3/c22-15-7-5-13(6-8-15)17-11-24(12-18(17)21(26)27)20(25)9-14-10-23-19-4-2-1-3-16(14)19/h1-8,10,17-18,23H,9,11-12H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: YXGWJFMRUVPUMI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.330588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5801239
• LogD (pH = 7.4): -0.16441986
• Log P: 2.7760937
• Molar Refractivity: 98.4776 cm^3
• Polarizability: 38.65448 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -4.36
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4