(4aS,7aR)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 770446
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H22N4O4S/c1-2-17(23)22-9-8-21(14-11-27(24,25)12-15(14)22)10-16-19-20-18(26-16)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RCSBHDJXAYZNLM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45821673
• LogD (pH = 7.4): -0.451625
• Log P: -0.4515403
• 摩尔折射率: 109.8453 cm^3
• 极化性: 39.632664 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.52
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4