(4aR,7aS)-1-ethyl-4-[(4-methoxypiperidin-1-yl)sulfonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 331722
• 分子式: C14H27N3O5S2
• 平均质量: 381.51128
• 单一同位素质量: 381.13921298
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C14H27N3O5S2/c1-3-15-8-9-17(14-11-23(18,19)10-13(14)15)24(20,21)16-6-4-12(22-2)5-7-16/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LYHALZPJOHRCQB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[(4-methoxypiperidin-1-yl)sulfonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(4-methoxypiperidin-1-ylsulfonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(4-methoxypiperidin-1-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1952913
• LogD (pH = 7.4): -2.1521735
• Log P: -2.151595
• 摩尔折射率: 90.6448 cm^3
• 极化性: 37.68177 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.7
• LOG S: -0.83
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 2