(4aS,7aR)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 395086
• 分子式: C16H27N3O3S2
• 平均质量: 373.53388
• 单一同位素质量: 373.14938374
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(nc1CC)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1sc(nc1CC)C
• InChI: InChI=1S/C16H27N3O3S2/c1-4-13-16(23-12(2)17-13)9-19-6-5-18(7-8-22-3)14-10-24(20,21)11-15(14)19/h14-15H,4-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZYKXREZQMWUWFZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4135068
• LogD (pH = 7.4): 0.22207975
• Log P: 0.24088055
• 摩尔折射率: 95.2881 cm^3
• 极化性: 38.3893 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -0.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6