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

• ChemBase编号: 779291
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc[nH]c1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C13H22N4O2S/c1-2-3-16-4-5-17(7-11-6-14-10-15-11)13-9-20(18,19)8-12(13)16/h6,10,12-13H,2-5,7-9H2,1H3,(H,14,15)/t12-,13+/m1/s1
• InChIKey: KIPTYEXEGCCKEK-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0480204
• LogD (pH = 7.4): -0.68464774
• Log P: -0.61601466
• 摩尔折射率: 77.2982 cm^3
• 极化性: 31.346022 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: 0.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4