(2S,4R)-N-ethyl-4-[(2E)-3-phenylprop-2-enamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 468853
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)/C=C/c1ccccc1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-24-22(28)20-14-19(16-26(20)15-18-10-12-23-13-11-18)25-21(27)9-8-17-6-4-3-5-7-17/h3-13,19-20H,2,14-16H2,1H3,(H,24,28)(H,25,27)/b9-8+/t19-,20+/m1/s1
• InChIKey: IXULSTUJMGVMJD-XIKIPACMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-[(2E)-3-phenylprop-2-enamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-[(2E)-3-phenylprop-2-enamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(2E)-3-phenylprop-2-enoyl]amino}-1-(pyridin-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46530855
• LogD (pH = 7.4): 1.4405079
• Log P: 1.4899478
• Molar Refractivity: 110.1176 cm^3
• Polarizability: 42.324562 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: 0.87
• LOG S: -1.4
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7