(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 583171
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClN3O2/c1-3-11-29-22-10-5-4-8-18(22)14-26-20-13-21(23(28)25-2)27(16-20)15-17-7-6-9-19(24)12-17/h3-10,12,20-21,26H,1,11,13-16H2,2H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: GKAUDTHWDIYDNT-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-{[2-(allyloxy)benzyl]amino}-1-(3-chlorobenzyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5834061
• LogD (pH = 7.4): 2.209267
• Log P: 3.5072105
• Molar Refractivity: 117.4838 cm^3
• Polarizability: 46.00351 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.14
• LOG S: -2.14
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9