(2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 836025
• Molecular Formular: C29H34ClN3O3
• Molecular Mass: 508.05156
• Monoisotopic Mass: 507.22886964
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C29H34ClN3O3/c1-35-14-13-31-29(34)28-17-26(20-33(28)19-24-10-5-11-25(30)15-24)32-18-23-9-6-12-27(16-23)36-21-22-7-3-2-4-8-22/h2-12,15-16,26,28,32H,13-14,17-21H2,1H3,(H,31,34)/t26-,28-/m0/s1
• InChIKey: YVWGDZDETZAHND-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-{[3-(benzyloxy)benzyl]amino}-1-(3-chlorobenzyl)-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.353326
• LogD (pH = 7.4): 2.74936
• Log P: 4.4534583
• Molar Refractivity: 143.9772 cm^3
• Polarizability: 56.528553 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.43
• LOG S: -4.82
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 11