methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 649328
• Molecular Formular: C21H31FN2O4
• Molecular Mass: 394.4802432
• Monoisotopic Mass: 394.2267857
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCC(CO)(C)C)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C21H31FN2O4/c1-6-21(19(27)28-5)11-16(18(26)23-12-20(2,3)13-25)17(24(21)4)14-7-9-15(22)10-8-14/h7-10,16-17,25H,6,11-13H2,1-5H3,(H,23,26)/t16-,17-,21-/m0/s1
• InChIKey: YCUWWICRWJVRBW-FIKGOQFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(3-hydroxy-2,2-dimethylpropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93334985
• LogD (pH = 7.4): 2.3029583
• Log P: 2.4509492
• Molar Refractivity: 104.5864 cm^3
• Polarizability: 41.032898 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -2.93
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6