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

• ChemBase ID: 683703
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(ccc1)C)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)C
• InChI: InChI=1S/C22H29N3O/c1-3-23-22(26)21-13-20(24-14-19-11-7-8-17(2)12-19)16-25(21)15-18-9-5-4-6-10-18/h4-12,20-21,24H,3,13-16H2,1-2H3,(H,23,26)/t20-,21-/m0/s1
• InChIKey: PQQPMZBXUOBQPM-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.068235956
• LogD (pH = 7.4): 1.3108008
• Log P: 3.1998165
• Molar Refractivity: 106.8429 cm^3
• Polarizability: 41.8283 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: 3.76
• LOG S: -2.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6