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

• ChemBase ID: 743582
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCO)(C(=O)OC)C)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)OC
• InChI: InChI=1S/C17H23ClN2O4/c1-17(16(23)24-3)10-13(15(22)19-8-9-21)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14-,17-/m0/s1
• InChIKey: MGXNQBMOYRFWJL-ZQIUZPCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3430545
• LogD (pH = 7.4): 1.3096559
• Log P: 1.3581347
• Molar Refractivity: 91.0261 cm^3
• Polarizability: 35.890835 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.14
• LOG S: -2.34
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5