(4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 631982
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc[nH]c3)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H22N4O3S/c1-12-2-3-14(23-12)8-20-5-4-19(7-13-6-17-11-18-13)15-9-24(21,22)10-16(15)20/h2-3,6,11,15-16H,4-5,7-10H2,1H3,(H,17,18)/t15-,16+/m0/s1
• InChIKey: CEKYWUYUZAMHPY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-4-ylmethyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[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): -1.4067714
• LogD (pH = 7.4): -0.5449779
• Log P: -0.51106393
• 摩尔折射率: 90.1788 cm^3
• 极化性: 35.904705 Å^3
• 极化表面积: 82.44 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: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -0.06
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4