N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzene-1-sulfonamide

• ChemBase ID: 578423
• Molecular Formular: C14H19Cl2N3O2S
• Molecular Mass: 364.29056
• Monoisotopic Mass: 363.05750322
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H19Cl2N3O2S/c1-18-5-6-19-8-10(7-11(19)9-18)17-22(20,21)14-12(15)3-2-4-13(14)16/h2-4,10-11,17H,5-9H2,1H3/t10-,11-/m0/s1
• InChIKey: QRJSKKBFDXJEBU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzenesulfonamide
• Synonyms: 2,6-dichloro-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.227286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4200929
• LogD (pH = 7.4): 1.2423434
• Log P: 1.4238933
• Molar Refractivity: 89.0282 cm^3
• Polarizability: 35.795845 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.98
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2