(2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 496048
• Molecular Formular: C18H28ClN3O
• Molecular Mass: 337.88742
• Monoisotopic Mass: 337.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H28ClN3O/c1-4-20-18(23)17-9-16(12-22(17)11-13(2)3)21-10-14-6-5-7-15(19)8-14/h5-8,13,16-17,21H,4,9-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: ZIYRXNMWJXWYTH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-ethyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3-chlorobenzyl)amino]-N-ethyl-1-isobutyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7242193
• LogD (pH = 7.4): 1.077789
• Log P: 2.8102698
• Molar Refractivity: 95.7381 cm^3
• Polarizability: 37.817333 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -2.61
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5