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

• ChemBase编号: 619548
• 分子式: C15H19ClN2O4S
• 平均质量: 358.84036
• 单一同位素质量: 358.07540578
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3c(Cl)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O4S/c1-17-6-7-18(13-10-23(20,21)9-12(13)17)15(19)8-22-14-5-3-2-4-11(14)16/h2-5,12-13H,6-10H2,1H3/t12-,13+/m1/s1
• InChIKey: HCOUGBWNRIIWMC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2-chlorophenoxy)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2-chlorophenoxy)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-chlorophenoxy)acetyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.514606
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07555284
• LogD (pH = 7.4): 0.1637735
• Log P: 0.16502258
• 摩尔折射率: 86.0185 cm^3
• 极化性: 35.010963 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3