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

• ChemBase编号: 477025
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc2c(c1)cccc2)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H22N2O2S2/c1-2-18-7-8-19(16-12-23(20,21)11-15(16)18)10-14-9-13-5-3-4-6-17(13)22-14/h3-6,9,15-16H,2,7-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: QZKQDWLCXPKZMC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-benzothiophen-2-ylmethyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-benzothiophen-2-ylmethyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1-benzothien-2-ylmethyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8340915
• LogD (pH = 7.4): 1.851261
• Log P: 1.9069253
• 摩尔折射率: 93.4658 cm^3
• 极化性: 38.831978 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3