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

• ChemBase ID: 563777
• Molecular Formular: C22H25FN2O4
• Molecular Mass: 400.4433032
• Monoisotopic Mass: 400.17983551
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1c(OC)cccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C22H25FN2O4/c1-25-18(22(27)29-3)12-16(20(25)15-9-5-6-10-17(15)23)21(26)24-13-14-8-4-7-11-19(14)28-2/h4-11,16,18,20H,12-13H2,1-3H3,(H,24,26)/t16-,18-,20-/m0/s1
• InChIKey: HWYUKHHODMOFNU-QRFRQXIXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9161856
• LogD (pH = 7.4): 2.6924279
• Log P: 2.72093
• Molar Refractivity: 106.5079 cm^3
• Polarizability: 41.45978 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -3.22
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5