8-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 744332
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(n1c(CN2CC3C(=O)NCCN3CC2)ccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c23-18-17-14-20(11-12-21(17)10-8-19-18)13-15-5-4-9-22(15)26(24,25)16-6-2-1-3-7-16/h1-7,9,17H,8,10-14H2,(H,19,23)
• InChIKey: BLNBUJYJUXYYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[1-(benzenesulfonyl)pyrrol-2-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.401298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14020957
• LogD (pH = 7.4): 0.60043716
• Log P: 0.6261695
• Molar Refractivity: 98.8872 cm^3
• Polarizability: 39.30003 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.56
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3