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

• ChemBase编号: 350595
• 分子式: C14H24N4O4S2
• 平均质量: 376.49476
• 单一同位素质量: 376.12389727
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(no1)CSC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)CSC
• InChI: InChI=1S/C14H24N4O4S2/c1-21-6-5-17-3-4-18(12-10-24(19,20)9-11(12)17)7-14-15-13(8-23-2)16-22-14/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: WEQAJIMZKCQLSH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-({3-[(methylsulfanyl)methyl]-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-(2-methoxyethyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-({3-[(methylthio)methyl]-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): -0.7809787
• LogD (pH = 7.4): -0.5072132
• Log P: -0.5023214
• 摩尔折射率: 93.6842 cm^3
• 极化性: 37.164997 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: -0.61
• LOG S: -0.42
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7