(2S,4S)-N-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 849253
• Molecular Formular: C18H26FN3O4
• Molecular Mass: 367.4151432
• Monoisotopic Mass: 367.19073455
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC)Cc1c(ccc(c1)F)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(F)ccc1OC)NC(=O)COC
• InChI: InChI=1S/C18H26FN3O4/c1-4-20-18(24)15-8-14(21-17(23)11-25-2)10-22(15)9-12-7-13(19)5-6-16(12)26-3/h5-7,14-15H,4,8-11H2,1-3H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: IVTTUGAGFUYPSN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(5-fluoro-2-methoxybenzyl)-4-[(methoxyacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.540439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24858552
• LogD (pH = 7.4): 0.15066375
• Log P: 0.15909737
• Molar Refractivity: 94.9913 cm^3
• Polarizability: 36.746502 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.98
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8