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

• ChemBase ID: 433638
• Molecular Formular: C23H28ClN3O
• Molecular Mass: 397.94092
• Monoisotopic Mass: 397.19209021
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H28ClN3O/c1-17(12-18-8-4-3-5-9-18)14-26-20-13-22(23(28)25-2)27(16-20)15-19-10-6-7-11-21(19)24/h3-12,20,22,26H,13-16H2,1-2H3,(H,25,28)/b17-12+/t20-,22-/m0/s1
• InChIKey: QWKOUJSWQRCUEL-IZTRUXSPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68611574
• LogD (pH = 7.4): 2.087745
• Log P: 3.7869089
• Molar Refractivity: 116.4585 cm^3
• Polarizability: 45.420795 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: 4.3
• LOG S: -3.4
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7