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

• ChemBase ID: 846733
• 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)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)ccc1F)NC(=O)COC
• InChI: InChI=1S/C18H26FN3O4/c1-4-20-18(24)16-8-13(21-17(23)11-25-2)10-22(16)9-12-7-14(26-3)5-6-15(12)19/h5-7,13,16H,4,8-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1
• InChIKey: ZREJEAPAFCPRLK-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23768151
• LogD (pH = 7.4): 0.15100415
• Log P: 0.15909737
• Molar Refractivity: 94.9913 cm^3
• Polarizability: 36.74617 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