(3S,4R)-1-[2-(2-ethoxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 356645
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H22N2O4/c1-2-26-18-6-4-3-5-15(18)11-19(23)22-12-16(17(13-22)20(24)25)14-7-9-21-10-8-14/h3-10,16-17H,2,11-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: FVXHZBHRFQUPDK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(2-ethoxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(2-ethoxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-ethoxyphenyl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.758551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0043847533
• LogD (pH = 7.4): -1.5798465
• Log P: 0.5245644
• Molar Refractivity: 96.2296 cm^3
• Polarizability: 37.274452 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.09
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6