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

• ChemBase编号: 626701
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C16H25N3O2S/c1-2-3-8-18-9-10-19(11-14-4-6-17-7-5-14)16-13-22(20,21)12-15(16)18/h4-7,15-16H,2-3,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: JNINHDKINIDVPF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5962679
• LogD (pH = 7.4): 0.5678295
• Log P: 0.6478797
• 摩尔折射率: 87.3097 cm^3
• 极化性: 35.452236 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: 0.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5