(2S,4R)-4-acetamido-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 393574
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)C)C/C=C/c1ccc(F)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccc(cc1)F)NC(=O)C)CC
• InChI: InChI=1S/C20H28FN3O2/c1-4-23(5-2)20(26)19-13-18(22-15(3)25)14-24(19)12-6-7-16-8-10-17(21)11-9-16/h6-11,18-19H,4-5,12-14H2,1-3H3,(H,22,25)/b7-6+/t18-,19+/m1/s1
• InChIKey: OKLPRFGYENONOE-KAGICYHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-acetamido-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-acetamido-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(acetylamino)-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48619804
• LogD (pH = 7.4): 1.6073728
• Log P: 1.6812899
• Molar Refractivity: 102.0386 cm^3
• Polarizability: 38.815052 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.02
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7