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

• ChemBase ID: 434995
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)NCCc1ccc(F)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3/c1-20-10-13(9-14(20)15(21)23-2)19-16(22)18-8-7-11-3-5-12(17)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1
• InChIKey: HEDKWSSPAFJSQE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46373776
• LogD (pH = 7.4): 1.0270451
• Log P: 1.0420346
• Molar Refractivity: 83.7047 cm^3
• Polarizability: 32.372192 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.39
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6