N-(3-fluorophenyl)-N-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 519470
• Molecular Formular: C16H22FN3O3S
• Molecular Mass: 355.4275832
• Monoisotopic Mass: 355.1365908
• SMILES: S(=O)(=O)(N(CC(=O)N1CC2N(CC1)CCC2)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)N(S(=O)(=O)C)CC(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H22FN3O3S/c1-24(22,23)20(14-5-2-4-13(17)10-14)12-16(21)19-9-8-18-7-3-6-15(18)11-19/h2,4-5,10,15H,3,6-9,11-12H2,1H3
• InChIKey: VWCDEOMHCDPVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-N-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(3-fluorophenyl)-N-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-(3-fluorophenyl)-N-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858829
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.932666
• LogD (pH = 7.4): -1.2514942
• Log P: 0.14383994
• Molar Refractivity: 88.8158 cm^3
• Polarizability: 35.0685 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.51
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3