(2S,4S)-1-benzyl-N-ethyl-4-(3-phenylpropanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 489589
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-24-23(28)21-15-20(17-26(21)16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,24,28)(H,25,27)/t20-,21-/m0/s1
• InChIKey: RPPKVBHTLFPVPQ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-(3-phenylpropanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-(3-phenylpropanamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-[(3-phenylpropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1495628
• LogD (pH = 7.4): 2.4907627
• Log P: 2.6270967
• Molar Refractivity: 111.1812 cm^3
• Polarizability: 43.399914 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.67
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8