(3S,4S)-1-[2-(4-acetylphenoxy)acetyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 661437
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H23NO5/c1-3-4-14-9-19(10-16(14)18(22)23)17(21)11-24-15-7-5-13(6-8-15)12(2)20/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
• InChIKey: XYCCEWKWOLPBRE-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(4-acetylphenoxy)acetyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(4-acetylphenoxy)acetyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(4-acetylphenoxy)acetyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9978125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.018592546
• LogD (pH = 7.4): -1.6301488
• Log P: 1.5301745
• Molar Refractivity: 87.9247 cm^3
• Polarizability: 34.18994 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.2
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7