2-[(4aR,7aS)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 830980
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)N(C)C)CCN2Cc2c(onc2C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11-13(12(2)24-17-11)7-19-5-6-20(8-16(21)18(3)4)15-10-25(22,23)9-14(15)19/h14-15H,5-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: HBPSIVSGLWVIQB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[(3,5-dimethylisoxazol-4-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8200438
• LogD (pH = 7.4): -1.6471928
• Log P: -1.6444771
• 摩尔折射率: 94.4764 cm^3
• 极化性: 37.15682 Å^3
• 极化表面积: 86.96 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: -1.14
• LOG S: -2.24
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4