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

• ChemBase编号: 532129
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c(OCCO2)cc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O4S/c1-2-18-5-6-19(15-12-24(20,21)11-14(15)18)10-13-3-4-16-17(9-13)23-8-7-22-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: OICPJACXLABXMX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyloctahydrothieno[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): -0.44661996
• LogD (pH = 7.4): 0.3788184
• Log P: 0.4115936
• 摩尔折射率: 91.299 cm^3
• 极化性: 36.996475 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3