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

• ChemBase编号: 605631
• 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)C3CCC3)CCN([C@H]2C1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C)C1CCC1
• InChI: InChI=1S/C18H25N3O3S/c1-13-4-2-7-15(19-13)10-20-8-9-21(18(22)14-5-3-6-14)17-12-25(23,24)11-16(17)20/h2,4,7,14,16-17H,3,5-6,8-12H2,1H3/t16-,17+/m0/s1
• InChIKey: LNNNUZHMDSUTNA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10649546
• LogD (pH = 7.4): -0.0132496655
• Log P: -0.011918035
• 摩尔折射率: 93.7768 cm^3
• 极化性: 38.038677 Å^3
• 极化表面积: 70.58 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: 0.48
• LOG S: -0.96
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3