N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 577598
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2[nH]ccc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H26N4O2/c1-2-22-21(27)19-14-17(24-20(26)18-11-6-12-23-18)15-25(19)13-7-10-16-8-4-3-5-9-16/h3-12,17,19,23H,2,13-15H2,1H3,(H,22,27)(H,24,26)/b10-7+/t17-,19+/m1/s1
• InChIKey: CNORABWGDDJJNL-JWUWVAEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783337
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.89056486
• LogD (pH = 7.4): 1.7736537
• Log P: 1.8121636
• Molar Refractivity: 107.4837 cm^3
• Polarizability: 40.72128 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.65
• LOG S: -3.28
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7