methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(2-methylphenyl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 476814
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCc1c(C)cccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C23H27FN2O3/c1-15-8-4-5-9-16(15)12-13-25-22(27)18-14-20(23(28)29-3)26(2)21(18)17-10-6-7-11-19(17)24/h4-11,18,20-21H,12-14H2,1-3H3,(H,25,27)/t18-,20-,21-/m0/s1
• InChIKey: LUYUGOOKDGPBTI-JBACZVJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8665938
• LogD (pH = 7.4): 3.6514695
• Log P: 3.6806839
• Molar Refractivity: 109.8409 cm^3
• Polarizability: 42.52766 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: 3.92
• LOG S: -3.85
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6