methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(3-chlorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 783209
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCCC)c1cc(Cl)ccc1)C
• Canonical SMILES: CCCCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)OC
• InChI: InChI=1S/C18H25ClN2O3/c1-4-5-9-20-17(22)14-11-15(18(23)24-3)21(2)16(14)12-7-6-8-13(19)10-12/h6-8,10,14-16H,4-5,9,11H2,1-3H3,(H,20,22)/t14-,15-,16-/m0/s1
• InChIKey: OYCNSKHKDUUSLJ-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(3-chlorophenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-(butylcarbamoyl)-5-(3-chlorophenyl)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-[(butylamino)carbonyl]-5-(3-chlorophenyl)-1-methyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1171176
• LogD (pH = 7.4): 2.9095218
• Log P: 2.93937
• Molar Refractivity: 93.8941 cm^3
• Polarizability: 37.07556 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -3.23
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4