(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 535119
• Molecular Formular: C28H32ClN3O2
• Molecular Mass: 478.02558
• Monoisotopic Mass: 477.21830496
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32ClN3O2/c1-34-16-15-30-28(33)27-17-26(20-32(27)19-22-9-13-25(29)14-10-22)31-18-21-7-11-24(12-8-21)23-5-3-2-4-6-23/h2-14,26-27,31H,15-20H2,1H3,(H,30,33)/t26-,27-/m0/s1
• InChIKey: UPAILXVEQUHWJS-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(4-biphenylylmethyl)amino]-1-(4-chlorobenzyl)-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4062276
• LogD (pH = 7.4): 2.7328742
• Log P: 4.5338817
• Molar Refractivity: 138.0376 cm^3
• Polarizability: 55.397503 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.63
• LOG S: -4.77
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9