(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 573604
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(ccc1)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)C
• InChI: InChI=1S/C22H28ClN3O/c1-3-24-22(27)21-12-19(25-13-17-8-6-7-16(2)11-17)15-26(21)14-18-9-4-5-10-20(18)23/h4-11,19,21,25H,3,12-15H2,1-2H3,(H,24,27)/t19-,21-/m0/s1
• InChIKey: IVTLCCBDNLWDLR-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-N-ethyl-4-[(3-methylbenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9193735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6496541
• LogD (pH = 7.4): 1.9202335
• Log P: 3.8038611
• Molar Refractivity: 111.6477 cm^3
• Polarizability: 43.659748 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: 4.48
• LOG S: -3.54
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6