(3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 602172
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(C(=O)c2c(onc2CC)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C19H22N2O4/c1-4-16-17(12(3)25-20-16)18(22)21-9-14(15(10-21)19(23)24)13-8-6-5-7-11(13)2/h5-8,14-15H,4,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: WPHVSRGQGRLPLX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.51508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4373225
• LogD (pH = 7.4): -0.33293658
• Log P: 2.4638987
• Molar Refractivity: 93.9746 cm^3
• Polarizability: 34.911934 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.15
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4