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

• ChemBase编号: 546549
• 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](N(CCN2Cc2ccncc2)CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)C
• InChI: InChI=1S/C16H25N3O2S/c1-13(2)9-18-7-8-19(10-14-3-5-17-6-4-14)16-12-22(20,21)11-15(16)18/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XFDFQQBSEYGZBJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylpropyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylpropyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-isobutyl-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): -0.77484
• LogD (pH = 7.4): 0.4687699
• Log P: 0.56828386
• 摩尔折射率: 87.1803 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: 0.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4