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

• ChemBase编号: 638476
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccs1)C1CCC1
• InChI: InChI=1S/C16H22N2O3S2/c19-16(12-3-1-4-12)18-7-6-17(9-13-5-2-8-22-13)14-10-23(20,21)11-15(14)18/h2,5,8,12,14-15H,1,3-4,6-7,9-11H2/t14-,15+/m0/s1
• InChIKey: DDSDUKQIKGXBCT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(thiophen-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(thiophen-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-thienylmethyl)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): 0.7911612
• LogD (pH = 7.4): 0.9041452
• Log P: 0.9057937
• 摩尔折射率: 88.7543 cm^3
• 极化性: 35.856384 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3