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

• ChemBase编号: 341729
• 分子式: C15H25N5O5S
• 平均质量: 387.4545
• 单一同位素质量: 387.15763993
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O5S/c1-18(2)15(21)20-6-5-19(11-9-26(22,23)10-12(11)20)8-14-16-13(17-25-14)4-7-24-3/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: ZZGXQPTXIKKCAX-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4617362
• LogD (pH = 7.4): -1.4600329
• Log P: -1.4600111
• 摩尔折射率: 94.0546 cm^3
• 极化性: 36.784298 Å^3
• 极化表面积: 109.08 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: -0.3
• LOG S: -3.08
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 5