(2S,4R)-N-ethyl-4-(furan-2-amido)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 678782
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2occc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H25N3O3/c1-2-22-20(25)18-14-17(23-21(26)19-11-7-13-27-19)15-24(18)12-6-10-16-8-4-3-5-9-16/h3-11,13,17-18H,2,12,14-15H2,1H3,(H,22,25)(H,23,26)/b10-6+/t17-,18+/m1/s1
• InChIKey: RYMDVRKEXLZAOM-NDWYAPDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-(furan-2-amido)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-(furan-2-amido)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-(2-furoylamino)-1-[(2E)-3-phenylprop-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.075979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1938118
• LogD (pH = 7.4): 1.8523525
• Log P: 1.872525
• Molar Refractivity: 105.2383 cm^3
• Polarizability: 39.88188 Å^3
• Polar Surface Area: 74.58 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: 1.47
• LOG S: -3.13
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7