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

• ChemBase ID: 670948
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(F)cc1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O/c1-2-25-23(28)22-15-21(26-16-19-10-12-20(24)13-11-19)17-27(22)14-6-9-18-7-4-3-5-8-18/h3-13,21-22,26H,2,14-17H2,1H3,(H,25,28)/b9-6+/t21-,22+/m1/s1
• InChIKey: BGTAAVDUWLGZHZ-ZUJPCKDCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.31860653
• LogD (pH = 7.4): 1.765668
• Log P: 3.4390128
• Molar Refractivity: 112.3367 cm^3
• Polarizability: 43.19682 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.284754
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.04
• LOG S: -3.6
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3