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

• ChemBase编号: 708442
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2c1ncccn1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H18N6O2S/c21-23(22)9-11-12(10-23)20(14-17-2-1-3-18-14)7-6-19(11)8-13-15-4-5-16-13/h1-5,11-12H,6-10H2,(H,15,16)/t11-,12+/m0/s1
• InChIKey: ZBQFXGQGEZTQLJ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4939368
• LogD (pH = 7.4): -0.88257325
• Log P: -0.85725456
• 摩尔折射率: 84.9836 cm^3
• 极化性: 33.2857 Å^3
• 极化表面积: 95.08 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.0
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3