(2S,4R)-1-(1-benzofuran-5-ylmethyl)-N-ethyl-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 575405
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)COC)Cc1cc2c(occ2)cc1
• Canonical SMILES: COCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H25N3O4/c1-3-20-19(24)16-9-15(21-18(23)12-25-2)11-22(16)10-13-4-5-17-14(8-13)6-7-26-17/h4-8,15-16H,3,9-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: ZQLBHUYFGYNMJX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1-benzofuran-5-ylmethyl)-N-ethyl-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(1-benzofuran-5-ylmethyl)-N-ethyl-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(1-benzofuran-5-ylmethyl)-N-ethyl-4-[(methoxyacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7379438
• LogD (pH = 7.4): 0.27774796
• Log P: 0.3331901
• Molar Refractivity: 97.1528 cm^3
• Polarizability: 38.866776 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.27
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7