(2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[(2E)-3-phenylprop-2-enamido]pyrrolidine-2-carboxamide

• ChemBase ID: 486534
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)/C=C/c1ccccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-22-21(26)19-14-17(15-24(19)18-10-12-27-13-11-18)23-20(25)9-8-16-6-4-3-5-7-16/h3-9,17-19H,2,10-15H2,1H3,(H,22,26)(H,23,25)/b9-8+/t17-,19-/m0/s1
• InChIKey: OVAJLPOKEFARDO-ZERCDLRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[(2E)-3-phenylprop-2-enamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[(2E)-3-phenylprop-2-enamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(2E)-3-phenylprop-2-enoyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.280779
• LogD (pH = 7.4): 0.43693
• Log P: 0.9443332
• Molar Refractivity: 106.1374 cm^3
• Polarizability: 40.96106 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6