1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 846028
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C17H27N5O2/c1-4-14-19-11(2)16(20-14)12-9-21(3)10-13(12)17(24)22-7-5-15(23)18-6-8-22/h12-13H,4-10H2,1-3H3,(H,18,23)(H,19,20)/t12-,13-/m0/s1
• InChIKey: NUKZSKQLDKDYKT-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1,4-diazepan-5-one
• Synonyms: 1-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3127975
• LogD (pH = 7.4): -2.9175897
• Log P: -1.2838391
• Molar Refractivity: 91.8777 cm^3
• Polarizability: 35.27938 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.93
• LOG S: -1.29
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3