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

• ChemBase ID: 837411
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1[C@H](C(=O)N)CCC1)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCC[C@H]1C(=O)N)C
• InChI: InChI=1S/C20H28N4O3S/c1-15(2)14-28(26,27)20-22-11-17(13-23-10-6-9-18(23)19(21)25)24(20)12-16-7-4-3-5-8-16/h3-5,7-8,11,15,18H,6,9-10,12-14H2,1-2H3,(H2,21,25)/t18-/m0/s1
• InChIKey: BFXCPZWVFFKEFQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.250849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8516837
• LogD (pH = 7.4): 1.8738779
• Log P: 1.8741683
• Molar Refractivity: 109.2735 cm^3
• Polarizability: 43.084465 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -1.78
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7