(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 839784
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-33-16-15-29-28(32)27-18-24(21-31(27)20-22-9-4-2-5-10-22)30-19-23-11-8-14-26(17-23)34-25-12-6-3-7-13-25/h2-14,17,24,27,30H,15-16,18-21H2,1H3,(H,29,32)/t24-,27-/m0/s1
• InChIKey: FGTCTWLOBJGYHF-IGKIAQTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6238291
• LogD (pH = 7.4): 2.1033258
• Log P: 3.782899
• Molar Refractivity: 134.3374 cm^3
• Polarizability: 52.905174 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.13
• LOG S: -3.71
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10