(4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 371430
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C3CCC3)CCN2C(=O)c2ncsc2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncsc1)C1CCC1
• InChI: InChI=1S/C15H19N3O4S2/c19-14(10-2-1-3-10)17-4-5-18(15(20)11-6-23-9-16-11)13-8-24(21,22)7-12(13)17/h6,9-10,12-13H,1-5,7-8H2/t12-,13+/m1/s1
• InChIKey: UIXOBVKMGJERAY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1,3-thiazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(1,3-thiazol-4-ylcarbonyl)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): -0.60585
• LogD (pH = 7.4): -0.6058489
• Log P: -0.6058489
• 摩尔折射率: 87.0299 cm^3
• 极化性: 34.60179 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.5
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 2