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

• ChemBase ID: 437383
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CO)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)CO)CC
• InChI: InChI=1S/C20H28FN3O3/c1-3-23(4-2)20(27)18-12-17(22-19(26)14-25)13-24(18)11-5-6-15-7-9-16(21)10-8-15/h5-10,17-18,25H,3-4,11-14H2,1-2H3,(H,22,26)/b6-5+/t17-,18+/m1/s1
• InChIKey: VIBKEGOMTDDJNX-VGRIIWOTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19481392
• LogD (pH = 7.4): 0.81019324
• Log P: 0.8640418
• Molar Refractivity: 103.7408 cm^3
• Polarizability: 39.45669 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.86
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8