(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 686146
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cc(C)ccc1C
• InChI: InChI=1S/C24H32ClN3O2/c1-17-4-5-18(2)20(12-17)14-27-22-13-23(24(29)26-10-11-30-3)28(16-22)15-19-6-8-21(25)9-7-19/h4-9,12,22-23,27H,10-11,13-16H2,1-3H3,(H,26,29)/t22-,23-/m0/s1
• InChIKey: MNMIOQVLSAEGJX-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75281656
• LogD (pH = 7.4): 1.9775426
• Log P: 3.913499
• Molar Refractivity: 122.9838 cm^3
• Polarizability: 47.947475 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: 4.69
• LOG S: -3.63
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8