(4aS,7aR)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 629922
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCO4)cc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N2O5S/c1-13(2)5-6-20-7-8-21(16-11-27(23,24)10-15(16)20)19(22)14-3-4-17-18(9-14)26-12-25-17/h3-5,9,15-16H,6-8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: MBOWVEDOIJTRKR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[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): 0.79695237
• LogD (pH = 7.4): 0.881536
• Log P: 0.88272834
• 摩尔折射率: 100.8072 cm^3
• 极化性: 39.935726 Å^3
• 极化表面积: 76.15 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: 1.03
• LOG S: -2.94
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3