N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 611702
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccncc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-2-24-22(28)20-15-19(25-21(27)18-10-12-23-13-11-18)16-26(20)14-6-9-17-7-4-3-5-8-17/h3-13,19-20H,2,14-16H2,1H3,(H,24,28)(H,25,27)/b9-6+/t19-,20+/m1/s1
• InChIKey: WNERUNHOQJIACU-XXGTVTCJSA-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-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7458408
• LogD (pH = 7.4): 1.5627785
• Log P: 1.5946059
• Molar Refractivity: 110.6905 cm^3
• Polarizability: 42.111298 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: 0.95
• LOG S: -2.77
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7