methyl (2S,4S,5R)-4-[(dicyclopropylmethyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 816916
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1c(F)cccc1)C(=O)NC(C1CC1)C1CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C21H27FN2O3/c1-24-17(21(26)27-2)11-15(19(24)14-5-3-4-6-16(14)22)20(25)23-18(12-7-8-12)13-9-10-13/h3-6,12-13,15,17-19H,7-11H2,1-2H3,(H,23,25)/t15-,17-,19-/m0/s1
• InChIKey: QFILBYNAKNJUPY-IEZWGBDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.895096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0057046
• LogD (pH = 7.4): 2.7491202
• Log P: 2.7750497
• Molar Refractivity: 98.9863 cm^3
• Polarizability: 38.945713 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -2.93
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6