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

• ChemBase编号: 471195
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc[nH]3)CCN2Cc2ccccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O2S/c22-24(23)12-15-16(13-24)21(11-17-18-6-7-19-17)9-8-20(15)10-14-4-2-1-3-5-14/h1-7,15-16H,8-13H2,(H,18,19)/t15-,16+/m1/s1
• InChIKey: QXIFGGGVGVBKBC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8876394
• LogD (pH = 7.4): 0.18049744
• Log P: 0.22082265
• 摩尔折射率: 92.4874 cm^3
• 极化性: 37.237217 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: 0.46
• LOG S: -1.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4