(4aR,7aS)-1-cyclopropanecarbonyl-4-[2-(6-methylpyridin-2-yl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 673273
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)CCc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1cccc(n1)C)C1CC1
• InChI: InChI=1S/C18H25N3O3S/c1-13-3-2-4-15(19-13)7-8-20-9-10-21(18(22)14-5-6-14)17-12-25(23,24)11-16(17)20/h2-4,14,16-17H,5-12H2,1H3/t16-,17+/m0/s1
• InChIKey: IUGOPSAABPUIPJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[2-(6-methylpyridin-2-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[2-(6-methylpyridin-2-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[2-(6-methylpyridin-2-yl)ethyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44804475
• LogD (pH = 7.4): -0.22315097
• Log P: -0.21947396
• 摩尔折射率: 93.8752 cm^3
• 极化性: 37.966324 Å^3
• 极化表面积: 70.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.08
• 极化表面积: 70.58 Å^2