(4aS,7aR)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 383380
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2c(nsn2)cc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H22N4O3S2/c1-23-7-6-19-4-5-20(16-11-25(21,22)10-15(16)19)9-12-2-3-13-14(8-12)18-24-17-13/h2-3,8,15-16H,4-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: CPYBHYGJQJCBJV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.07569263
• LogD (pH = 7.4): 0.6240285
• Log P: 0.6383066
• 摩尔折射率: 97.1189 cm^3
• 极化性: 39.68935 Å^3
• 极化表面积: 75.63 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: 7
• 质子供体: 0
• Log P: -0.15
• LOG S: -0.85
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5