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

• ChemBase编号: 574062
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
• InChI: InChI=1S/C15H22N4O5S/c1-23-7-13-16-14(24-17-13)6-18-4-5-19(15(20)10-2-3-10)12-9-25(21,22)8-11(12)18/h10-12H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: CUUAIPQPJDMJMZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}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): -1.1376557
• LogD (pH = 7.4): -1.1362936
• Log P: -1.1362762
• 摩尔折射率: 88.2843 cm^3
• 极化性: 34.987045 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: -0.57
• LOG S: -2.72
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5