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

• ChemBase编号: 364944
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCCCOC)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: COCCCCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H28N4O4S/c1-25-8-4-2-3-5-17(22)21-7-6-20(10-14-9-18-13-19-14)15-11-26(23,24)12-16(15)21/h9,13,15-16H,2-8,10-12H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: XIYLRESCKRXIME-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(6-methoxyhexanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(6-methoxyhexanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(1H-imidazol-4-ylmethyl)-4-(6-methoxyhexanoyl)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): -1.6798244
• LogD (pH = 7.4): -1.0553637
• Log P: -1.027761
• 摩尔折射率: 97.4066 cm^3
• 极化性: 39.136436 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.42
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8