(2S)-1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 552712
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(n(c(cn1)CN1[C@H](C(=O)N)CCC1)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H24N4O3S/c1-2-26(24,25)18-20-11-15(13-21-10-6-9-16(21)17(19)23)22(18)12-14-7-4-3-5-8-14/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H2,19,23)/t16-/m0/s1
• InChIKey: HHAUUQONQWNRAA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.410233 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.250915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9641789
• LogD (pH = 7.4): 0.9863825
• Log P: 0.98667306
• Molar Refractivity: 100.2779 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.34
• LOG S: -1.16