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

• ChemBase编号: 645320
• 分子式: C18H24N2O4S2
• 平均质量: 396.52416
• 单一同位素质量: 396.11774926
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)CCc1cccs1
• InChI: InChI=1S/C18H24N2O4S2/c21-17(7-6-14-5-2-10-25-14)19-8-9-20(18(22)13-3-1-4-13)16-12-26(23,24)11-15(16)19/h2,5,10,13,15-16H,1,3-4,6-9,11-12H2/t15-,16+/m0/s1
• InChIKey: DBCCNBYXEFEWBG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6871226
• LogD (pH = 7.4): 0.6871234
• Log P: 0.6871234
• 摩尔折射率: 97.8898 cm^3
• 极化性: 39.265392 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.12
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4