methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase ID: 650884
• Molecular Formular: C18H23ClN2O5
• Molecular Mass: 382.83862
• Monoisotopic Mass: 382.12954953
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCC(=O)OC)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCC(=O)OC
• InChI: InChI=1S/C18H23ClN2O5/c1-18(17(24)26-4)9-13(16(23)20-10-14(22)25-3)15(21(18)2)11-5-7-12(19)8-6-11/h5-8,13,15H,9-10H2,1-4H3,(H,20,23)/t13-,15-,18-/m0/s1
• InChIKey: UEBDGILQVCJAMC-YEWWUXTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-{[(2-methoxy-2-oxoethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.879097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63141555
• LogD (pH = 7.4): 1.620537
• Log P: 1.6721141
• Molar Refractivity: 95.5875 cm^3
• Polarizability: 37.91178 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -3.24
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5