(4aS,7aR)-1-{[3-(2-methoxyethyl)-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: 612467
• 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]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-13(2)4-6-20-7-8-21(15-12-26(22,23)11-14(15)20)10-17-18-16(19-25-17)5-9-24-3/h4,14-15H,5-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: IBECEBGAFDZNTJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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): 0.045687713
• LogD (pH = 7.4): 0.36557856
• Log P: 0.37165105
• 摩尔折射率: 100.4315 cm^3
• 极化性: 39.263798 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.78
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7