(2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-fluoro-2-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase ID: 693440
• Molecular Formular: C19H26FN3O4
• Molecular Mass: 379.4258432
• Monoisotopic Mass: 379.19073455
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(cc(cc2)F)C)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C19H26FN3O4/c1-4-21-19(26)16-9-14(10-23(16)17(24)11-27-5-2)22-18(25)15-7-6-13(20)8-12(15)3/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,21,26)(H,22,25)/t14-,16+/m1/s1
• InChIKey: XZSOFEQFERMNTH-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-fluoro-2-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-fluoro-2-methylbenzamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(ethoxyacetyl)-N-ethyl-4-[(4-fluoro-2-methylbenzoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54359335
• LogD (pH = 7.4): 0.54359365
• Log P: 0.54359365
• Molar Refractivity: 98.647 cm^3
• Polarizability: 37.334145 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.41
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7