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

• ChemBase编号: 786446
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nnc(o1)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C
• InChI: InChI=1S/C13H22N4O4S/c1-10-14-15-13(21-10)7-17-4-3-16(5-6-20-2)11-8-22(18,19)9-12(11)17/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: DNPOUWRCKZFBKM-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.6289976
• LogD (pH = 7.4): -2.3330944
• Log P: -2.3276515
• 摩尔折射率: 81.3298 cm^3
• 极化性: 32.19959 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.26
• LOG S: 0.47
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5