(2S,4R)-1-benzyl-N-(2-methoxyethyl)-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 579132
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc2c(cc1)cccc2)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-31-14-13-27-26(30)25-16-24(19-29(25)18-20-7-3-2-4-8-20)28-17-21-11-12-22-9-5-6-10-23(22)15-21/h2-12,15,24-25,28H,13-14,16-19H2,1H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: MNVGONRCYOPFHC-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-(2-methoxyethyl)-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-(2-methoxyethyl)-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N-(2-methoxyethyl)-4-[(2-naphthylmethyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04954157
• LogD (pH = 7.4): 1.363027
• Log P: 3.2720885
• Molar Refractivity: 124.5468 cm^3
• Polarizability: 50.132645 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.21
• LOG S: -3.4
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8