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

• ChemBase编号: 837651
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc[nH]c1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc[nH]c1
• InChI: InChI=1S/C13H22N4O3S/c1-20-5-4-16-2-3-17(7-11-6-14-10-15-11)13-9-21(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1
• InChIKey: WDKFSFNUDAWLBR-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5533328
• LogD (pH = 7.4): -1.5809234
• Log P: -1.5423205
• 摩尔折射率: 79.0691 cm^3
• 极化性: 32.06814 Å^3
• 极化表面积: 78.53 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: 6
• 质子供体: 1
• Log P: -2.29
• LOG S: 0.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5