methyl (2S,4S)-1-[(2-ethoxyphenyl)methyl]-4-(2-fluorobenzamido)pyrrolidine-2-carboxylate

• ChemBase ID: 486703
• Molecular Formular: C22H25FN2O4
• Molecular Mass: 400.4433032
• Monoisotopic Mass: 400.17983551
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(F)cccc2)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1ccccc1F
• InChI: InChI=1S/C22H25FN2O4/c1-3-29-20-11-7-4-8-15(20)13-25-14-16(12-19(25)22(27)28-2)24-21(26)17-9-5-6-10-18(17)23/h4-11,16,19H,3,12-14H2,1-2H3,(H,24,26)/t16-,19-/m0/s1
• InChIKey: JCJLRKSMARHAAG-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2-ethoxyphenyl)methyl]-4-(2-fluorobenzamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2-ethoxyphenyl)methyl]-4-(2-fluorobenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2-ethoxybenzyl)-4-[(2-fluorobenzoyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7274942
• LogD (pH = 7.4): 2.913581
• Log P: 2.916554
• Molar Refractivity: 107.2586 cm^3
• Polarizability: 41.252663 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -4.67
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5