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

• ChemBase编号: 782923
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3cc4c(cc3)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-20-8-9-21(18-13-26(23,24)12-17(18)20)19(22)11-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,17-18H,8-9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: DJRWUQBCBGTHFO-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.517027
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46098492
• LogD (pH = 7.4): 0.5492056
• Log P: 0.5504547
• 摩尔折射率: 97.6639 cm^3
• 极化性: 40.52753 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: 1.55
• LOG S: -3.25
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3