(3S,4R)-1-(2-acetamidoacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 793816
• Molecular Formular: C15H17FN2O4
• Molecular Mass: 308.3048832
• Monoisotopic Mass: 308.11723525
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNC(=O)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C15H17FN2O4/c1-9(19)17-6-14(20)18-7-12(13(8-18)15(21)22)10-3-2-4-11(16)5-10/h2-5,12-13H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-,13+/m0/s1
• InChIKey: HPDWQIQRZPZIBN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-acetamidoacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-acetamidoacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(N-acetylglycyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.150714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6277281
• LogD (pH = 7.4): -3.3286746
• Log P: -0.26229125
• Molar Refractivity: 75.4727 cm^3
• Polarizability: 28.914188 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -1.9
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4