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

• ChemBase编号: 460365
• 分子式: C12H18N4O5S
• 平均质量: 330.36012
• 单一同位素质量: 330.0997907
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1ncon1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nocn1
• InChI: InChI=1S/C12H18N4O5S/c1-20-5-12(17)16-3-2-15(4-11-13-8-21-14-11)9-6-22(18,19)7-10(9)16/h8-10H,2-7H2,1H3/t9-,10+/m0/s1
• InChIKey: AZYQQPPTWSDIEV-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0895894
• LogD (pH = 7.4): -2.0893428
• Log P: -2.0893397
• 摩尔折射率: 76.4444 cm^3
• 极化性: 30.239048 Å^3
• 极化表面积: 105.84 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: 8
• 质子供体: 0
• Log P: -1.19
• LOG S: -1.9
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4