2-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 752838
• Molecular Formular: C15H26N4O3S
• Molecular Mass: 342.45694
• Monoisotopic Mass: 342.17256171
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cn2c(ncc2)CC)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1ccnc1CC)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-6-12-9-19(23(3,21)22)10-13(12)17-15(20)11-18-8-7-16-14(18)5-2/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,17,20)/t12-,13-/m0/s1
• InChIKey: SUPIJCMVIDAWKN-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1284474
• LogD (pH = 7.4): -0.32126766
• Log P: -0.14599037
• Molar Refractivity: 87.8569 cm^3
• Polarizability: 35.01163 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.16
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6