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

• ChemBase编号: 681043
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H28N2O4S/c1-15(2)5-6-21-7-8-22(18-14-27(23,24)13-17(18)21)12-16-3-4-19-20(11-16)26-10-9-25-19/h3-5,11,17-18H,6-10,12-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: LIYSHMFFLOKMCH-MSOLQXFVSA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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-(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): 0.6963596
• LogD (pH = 7.4): 1.393397
• Log P: 1.4160317
• 摩尔折射率: 105.6686 cm^3
• 极化性: 42.264996 Å^3
• 极化表面积: 59.08 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4