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

• ChemBase ID: 349631
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccccc1C
• InChI: InChI=1S/C22H29N3O/c1-3-23-22(26)21-13-20(24-14-19-12-8-7-9-17(19)2)16-25(21)15-18-10-5-4-6-11-18/h4-12,20-21,24H,3,13-16H2,1-2H3,(H,23,26)/t20-,21+/m1/s1
• InChIKey: WWFAUUFKBOMGJJ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.075402275
• LogD (pH = 7.4): 1.2811638
• Log P: 3.1998165
• Molar Refractivity: 106.8429 cm^3
• Polarizability: 41.82853 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: 3.71
• LOG S: -2.7
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6