(2S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(2-hydroxyacetamido)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 581645
• Molecular Formular: C18H22FN3O5
• Molecular Mass: 379.3827832
• Monoisotopic Mass: 379.15434904
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CO)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)c1ccc(cc1)F)NC(=O)CO
• InChI: InChI=1S/C18H22FN3O5/c1-20-18(27)14-8-13(21-16(25)10-23)9-22(14)17(26)7-6-15(24)11-2-4-12(19)5-3-11/h2-5,13-14,23H,6-10H2,1H3,(H,20,27)(H,21,25)/t13-,14+/m1/s1
• InChIKey: KNUYSHGXLLTOMX-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(2-hydroxyacetamido)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(2-hydroxyacetamido)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(glycoloylamino)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6016428
• LogD (pH = 7.4): -1.6016432
• Log P: -1.6016428
• Molar Refractivity: 93.3973 cm^3
• Polarizability: 35.839066 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.07
• LOG S: -2.36
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7