(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 351668
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3c(c4c(o3)cccc4)C)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1oc2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-5-20-24-14(3)21(25-20)16-11-26(4)12-17(16)22(27)23-10-19-13(2)15-8-6-7-9-18(15)28-19/h6-9,16-17H,5,10-12H2,1-4H3,(H,23,27)(H,24,25)/t16-,17-/m0/s1
• InChIKey: ZWBZRJXKWGKCNF-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9000025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.109811
• LogD (pH = 7.4): 0.29451135
• Log P: 1.8492993
• Molar Refractivity: 109.8195 cm^3
• Polarizability: 43.144203 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.48
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5