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

• ChemBase编号: 546430
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C14H22N4O5S/c1-3-14(19)18-5-4-17(10-8-24(20,21)9-11(10)18)6-12-15-13(7-22-2)23-16-12/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: SJNJIFXXDCFWCO-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-propionyloctahydrothieno[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): -1.2027699
• LogD (pH = 7.4): -1.2025068
• Log P: -1.2025034
• 摩尔折射率: 85.512 cm^3
• 极化性: 33.871254 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5