(4aS,7aR)-1-cycloheptanecarbonyl-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 856938
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCCCC3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)C1CCCCCC1
• InChI: InChI=1S/C20H29N3O3S/c24-20(17-5-3-1-2-4-6-17)23-12-11-22(13-16-7-9-21-10-8-16)18-14-27(25,26)15-19(18)23/h7-10,17-19H,1-6,11-15H2/t18-,19+/m1/s1
• InChIKey: IWMJPCJZFHHVAF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cycloheptanecarbonyl-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-cycloheptanecarbonyl-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cycloheptylcarbonyl)-4-(4-pyridinylmethyl)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): 1.0437564
• LogD (pH = 7.4): 1.1080625
• Log P: 1.1089458
• 摩尔折射率: 103.5105 cm^3
• 极化性: 41.78574 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: 1.71
• LOG S: -2.21
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3