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

• ChemBase编号: 479642
• 分子式: C14H28N2O3S
• 平均质量: 304.44872
• 单一同位素质量: 304.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCCCCO)CC
• Canonical SMILES: OCCCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C14H28N2O3S/c1-2-15-8-9-16(7-5-3-4-6-10-17)14-12-20(18,19)11-13(14)15/h13-14,17H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: MVLCLFNJUWXWKT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(6-hydroxyhexyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(6-hydroxyhexyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]hexan-1-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.843943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4899212
• LogD (pH = 7.4): -0.17582798
• Log P: -0.049654327
• 摩尔折射率: 80.7333 cm^3
• 极化性: 32.916664 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -0.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7