(4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 447484
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCc2cnccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C17H23N3O5S/c1-25-10-17(22)20-8-7-19(14-11-26(23,24)12-15(14)20)16(21)5-4-13-3-2-6-18-9-13/h2-3,6,9,14-15H,4-5,7-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: LSLOLCUYAIQTJJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[3-(pyridin-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[3-(3-pyridinyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766462
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9338286
• LogD (pH = 7.4): -1.8432391
• Log P: -1.8419168
• 摩尔折射率: 93.1422 cm^3
• 极化性: 37.466377 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -1.09
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 5