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

• ChemBase编号: 406240
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.666236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96239424
• LogD (pH = 7.4): 0.78242385
• Log P: 1.3892437
• 摩尔折射率: 95.6716 cm^3
• 极化性: 38.061092 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4