(4aS,7aR)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 749565
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(cc3)OC)OC)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C16H23N3O5S/c1-4-18-7-8-19(13-10-25(21,22)9-12(13)18)16(20)11-5-6-14(23-2)17-15(11)24-3/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: KEAATYOLVHFJKR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-ethyloctahydrothieno[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): -0.1826138
• LogD (pH = 7.4): -0.0903558
• Log P: -0.08904318
• 摩尔折射率: 92.0672 cm^3
• 极化性: 36.392582 Å^3
• 极化表面积: 89.04 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: 7
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 4