methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 689761
• Molecular Formular: C19H22ClN3O4
• Molecular Mass: 391.84868
• Monoisotopic Mass: 391.12988388
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1nocc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCc1nocc1
• InChI: InChI=1S/C19H22ClN3O4/c1-19(18(25)26-3)10-15(17(24)21-11-14-8-9-27-22-14)16(23(19)2)12-4-6-13(20)7-5-12/h4-9,15-16H,10-11H2,1-3H3,(H,21,24)/t15-,16-,19-/m0/s1
• InChIKey: LZSQLJUAEGVPDT-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-{[(3-isoxazolylmethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2902908
• LogD (pH = 7.4): 2.179551
• Log P: 2.218727
• Molar Refractivity: 100.2662 cm^3
• Polarizability: 39.02237 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -3.28
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5