N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-ethoxy-5-methylbenzene-1-sulfonamide

• ChemBase ID: 406240
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-4-23-16-6-5-13(2)9-17(16)24(21,22)18-14-10-15-12-19(3)7-8-20(15)11-14/h5-6,9,14-15,18H,4,7-8,10-12H2,1-3H3/t14-,15-/m0/s1
• InChIKey: NMTJDTKPQPCPNI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-ethoxy-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-ethoxy-5-methylbenzenesulfonamide
• Synonyms: 2-ethoxy-5-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.666236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96239424
• LogD (pH = 7.4): 0.78242385
• Log P: 1.3892437
• Molar Refractivity: 95.6716 cm^3
• Polarizability: 38.061092 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.06
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4