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

• ChemBase ID: 526058
• Molecular Formular: C25H32ClN3O
• Molecular Mass: 425.99408
• Monoisotopic Mass: 425.22339034
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC/C(=C/c1ccccc1)/C)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C25H32ClN3O/c1-18(2)28-25(30)24-14-23(17-29(24)16-21-10-7-11-22(26)13-21)27-15-19(3)12-20-8-5-4-6-9-20/h4-13,18,23-24,27H,14-17H2,1-3H3,(H,28,30)/b19-12+/t23-,24+/m1/s1
• InChIKey: SIGMOZWAZCQFOU-XEWIYNENSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4526461
• LogD (pH = 7.4): 2.8607314
• Log P: 4.560292
• Molar Refractivity: 125.6259 cm^3
• Polarizability: 49.10618 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: 5.14
• LOG S: -4.41
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7