2-[(4aR,7aS)-4-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 462960
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C16H25N5O3S/c1-12-17-6-13(7-18-12)8-20-4-5-21(9-16(22)19(2)3)15-11-25(23,24)10-14(15)20/h6-7,14-15H,4-5,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: HPVARRPSJIHKSW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7552103
• LogD (pH = 7.4): -1.6503544
• Log P: -1.6488396
• 摩尔折射率: 94.5819 cm^3
• 极化性: 37.588882 Å^3
• 极化表面积: 86.71 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: -2.19
• LOG S: -1.32
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4