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

• ChemBase编号: 847721
• 分子式: C14H23N5O4S2
• 平均质量: 389.49352
• 单一同位素质量: 389.11914624
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O4S2/c1-17(2)14(20)19-5-4-18(10-8-25(21,22)9-11(10)19)6-13-15-12(7-24-3)16-23-13/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: SAKJERBTHRARAC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8705412
• LogD (pH = 7.4): -0.86951
• Log P: -0.8694968
• 摩尔折射率: 95.382 cm^3
• 极化性: 37.350704 Å^3
• 极化表面积: 99.85 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: 0.33
• LOG S: -3.63
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4