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

• ChemBase ID: 784007
• Molecular Formular: C24H30ClN3O2
• Molecular Mass: 427.9669
• Monoisotopic Mass: 427.2026549
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccccc1Cl
• InChI: InChI=1S/C24H30ClN3O2/c1-3-13-30-23-12-8-6-9-18(23)15-27-20-14-22(24(29)26-4-2)28(17-20)16-19-10-5-7-11-21(19)25/h3,5-12,20,22,27H,1,4,13-17H2,2H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: AJDXJNATGDAVBA-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9387403
• LogD (pH = 7.4): 2.56591
• Log P: 3.8640184
• Molar Refractivity: 122.2324 cm^3
• Polarizability: 47.850414 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.67
• LOG S: -2.8
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9