(4aS,7aR)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 828156
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-12(2)4-5-19-6-7-20(14-11-25(21,22)10-13(14)19)8-16-17-15(9-23-3)18-24-16/h4,13-14H,5-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: CXNYQJHZQZSDNX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.1372936
• LogD (pH = 7.4): 0.17500162
• Log P: 0.18087071
• 摩尔折射率: 95.7321 cm^3
• 极化性: 37.506393 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.53
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6