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

• ChemBase ID: 483007
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1nocc1)c1cc(Cl)ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NCc1nocc1
• InChI: InChI=1S/C18H20ClN3O4/c1-22-15(18(24)25-2)9-14(16(22)11-4-3-5-12(19)8-11)17(23)20-10-13-6-7-26-21-13/h3-8,14-16H,9-10H2,1-2H3,(H,20,23)/t14-,15-,16-/m0/s1
• InChIKey: OAAOFRCGODOQMP-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.043502
• LogD (pH = 7.4): 1.7618574
• Log P: 1.7859613
• Molar Refractivity: 95.5529 cm^3
• Polarizability: 37.193012 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: 1.85
• LOG S: -2.7
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5