(4aS,7aR)-1-(3-methoxypropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 413514
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCOC)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: COCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O4S/c1-23-9-4-16(20)19-8-7-18(10-13-2-5-17-6-3-13)14-11-24(21,22)12-15(14)19/h2-3,5-6,14-15H,4,7-12H2,1H3/t14-,15+/m1/s1
• InChIKey: VWLSTCFUBMXTTP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methoxypropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methoxypropanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methoxypropanoyl)-4-(4-pyridinylmethyl)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): -1.4558947
• LogD (pH = 7.4): -1.3871826
• Log P: -1.3862338
• 摩尔折射率: 88.8601 cm^3
• 极化性: 35.88382 Å^3
• 极化表面积: 79.81 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: -0.9
• LOG S: -1.02
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5