N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 553755
• Molecular Formular: C15H20F3N3O2S
• Molecular Mass: 363.3984096
• Monoisotopic Mass: 363.12283256
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2S/c1-20-6-7-21-9-11(8-12(21)10-20)19-24(22,23)14-5-3-2-4-13(14)15(16,17)18/h2-5,11-12,19H,6-10H2,1H3/t11-,12-/m0/s1
• InChIKey: OUIMHSFDXBKOJK-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(trifluoromethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.917096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78666157
• LogD (pH = 7.4): 0.9459692
• Log P: 1.2667438
• Molar Refractivity: 85.3923 cm^3
• Polarizability: 33.07422 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.18
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2