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

• ChemBase编号: 411281
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCCCC3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1CCCCCC1
• InChI: InChI=1S/C17H30N2O4S/c1-23-11-10-18-8-9-19(16-13-24(21,22)12-15(16)18)17(20)14-6-4-2-3-5-7-14/h14-16H,2-13H2,1H3/t15-,16+/m1/s1
• InChIKey: BGAIQMPSKOUISV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cycloheptanecarbonyl-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-cycloheptanecarbonyl-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cycloheptylcarbonyl)-4-(2-methoxyethyl)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): 0.46481988
• LogD (pH = 7.4): 0.55390704
• Log P: 0.5551697
• 摩尔折射率: 92.0983 cm^3
• 极化性: 37.496826 Å^3
• 极化表面积: 66.92 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: 1.34
• LOG S: -2.96
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4