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

• ChemBase ID: 489677
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-23-22(28)20-15-18(25-21(27)19-12-6-7-13-24-19)16-26(20)14-8-11-17-9-4-3-5-10-17/h3-13,18,20H,2,14-16H2,1H3,(H,23,28)(H,25,27)/b11-8+/t18-,20+/m1/s1
• InChIKey: PRQLWOCQHDWFNF-YGQKLEOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1806695
• LogD (pH = 7.4): 1.952327
• Log P: 1.9804562
• Molar Refractivity: 110.3185 cm^3
• Polarizability: 42.116943 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.92
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7