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

• ChemBase ID: 611392
• Molecular Formular: C24H30ClN3O
• Molecular Mass: 411.9675
• Monoisotopic Mass: 411.20774028
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H30ClN3O/c1-3-26-24(29)23-14-22(17-28(23)16-20-9-11-21(25)12-10-20)27-15-18(2)13-19-7-5-4-6-8-19/h4-13,22-23,27H,3,14-17H2,1-2H3,(H,26,29)/b18-13+/t22-,23-/m0/s1
• InChIKey: NPBIAPJNDDAQRF-YUPDPWAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-N-ethyl-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0410186
• LogD (pH = 7.4): 2.4444432
• Log P: 4.143717
• Molar Refractivity: 121.2071 cm^3
• Polarizability: 47.260746 Å^3
• Polar Surface Area: 44.37 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: 4.83
• LOG S: -4.08
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7