(3S,4R)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 458091
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)CC)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-18-21-9-11-22(18)10-8-19(24)23-12-16(17(13-23)20(25)26)15-7-5-4-6-14(15)2/h4-7,9,11,16-17H,3,8,10,12-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: LJOWNGJFSKDAIA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.186709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76354337
• LogD (pH = 7.4): 0.3625157
• Log P: 0.73761064
• Molar Refractivity: 98.6114 cm^3
• Polarizability: 37.83933 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.65
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6