(2S,4S)-1-benzyl-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 376734
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)OC)OCC)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C24H33N3O3/c1-4-25-24(28)21-14-20(17-27(21)16-18-9-7-6-8-10-18)26-15-19-11-12-22(29-3)23(13-19)30-5-2/h6-13,20-21,26H,4-5,14-17H2,1-3H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: UOWSFFABXHSVPG-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-4-[(3-ethoxy-4-methoxybenzyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4605633
• LogD (pH = 7.4): 1.0850799
• Log P: 2.7278607
• Molar Refractivity: 119.4767 cm^3
• Polarizability: 46.906876 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.45
• LOG S: -2.85
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6