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

• ChemBase ID: 789401
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(n(c(cn1)CN1CC2N(CC1)CCC2)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H30N4O3S/c1-28-12-13-29(26,27)21-22-14-20(25(21)15-18-6-3-2-4-7-18)17-23-10-11-24-9-5-8-19(24)16-23/h2-4,6-7,14,19H,5,8-13,15-17H2,1H3
• InChIKey: KTGURTXAMHSXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(2-methoxyethanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 1-benzyl-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-2-(2-methoxyethanesulfonyl)imidazole
• Synonyms: 2-({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.88270366
• LogD (pH = 7.4): 0.88385504
• Log P: 1.6067792
• Molar Refractivity: 114.2274 cm^3
• Polarizability: 45.200687 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.21
• LOG S: 0.01
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7