1-(2-methylpropyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-phenylmethanesulfonyl-1H-imidazole

• ChemBase ID: 510984
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC2N(CC1)CCC2)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C22H32N4O2S/c1-18(2)14-26-21(16-24-11-12-25-10-6-9-20(25)15-24)13-23-22(26)29(27,28)17-19-7-4-3-5-8-19/h3-5,7-8,13,18,20H,6,9-12,14-17H2,1-2H3
• InChIKey: JIMYOLXYUYPTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-phenylmethanesulfonyl-1H-imidazole
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-methylpropyl)-2-phenylmethanesulfonylimidazole
• Synonyms: 2-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.40709996
• LogD (pH = 7.4): 2.173806
• Log P: 2.898058
• Molar Refractivity: 117.3417 cm^3
• Polarizability: 46.340813 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.611473
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.31
• LOG S: -0.92
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6