(2S,4R)-4-(2-ethoxyacetamido)-N-methyl-1-[(phenylcarbamoyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 482567
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)COCC)CC(=O)Nc1ccccc1
• Canonical SMILES: CCOCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H26N4O4/c1-3-26-12-17(24)21-14-9-15(18(25)19-2)22(10-14)11-16(23)20-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)/t14-,15+/m1/s1
• InChIKey: HBULSNKHMQASJX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2-ethoxyacetamido)-N-methyl-1-[(phenylcarbamoyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2-ethoxyacetamido)-N-methyl-1-[(phenylcarbamoyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-anilino-2-oxoethyl)-4-[(ethoxyacetyl)amino]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421011
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7531698
• LogD (pH = 7.4): -0.639777
• Log P: -0.6381212
• Molar Refractivity: 98.061 cm^3
• Polarizability: 37.571407 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.17
• LOG S: -3.01
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8