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

• ChemBase编号: 788827
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(ccn1)OC)OC)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C16H25N3O4S/c1-4-18-7-8-19(14-11-24(20,21)10-13(14)18)9-12-16(23-3)15(22-2)5-6-17-12/h5-6,13-14H,4,7-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: OSNLSEYJCHVIGM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-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): -1.2858834
• LogD (pH = 7.4): -0.57129925
• Log P: -0.553082
• 摩尔折射率: 90.5889 cm^3
• 极化性: 36.843605 Å^3
• 极化表面积: 71.97 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: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -0.71
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5