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

• ChemBase编号: 742931
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ncccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C17H25N3O4S/c1-24-11-10-19-8-9-20(16-13-25(22,23)12-15(16)19)17(21)6-5-14-4-2-3-7-18-14/h2-4,7,15-16H,5-6,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: GLVWNVZSEHVUMP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2150544
• LogD (pH = 7.4): -1.069796
• Log P: -1.0677491
• 摩尔折射率: 93.0373 cm^3
• 极化性: 37.718884 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.55
• LOG S: -1.42
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6