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

• ChemBase编号: 471626
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C)N(C)C
• InChI: InChI=1S/C16H24N4O3S/c1-12-5-4-6-13(17-12)9-19-7-8-20(16(21)18(2)3)15-11-24(22,23)10-14(15)19/h4-6,14-15H,7-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OUNPURAMAWIQDH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[(6-methylpyridin-2-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-[(6-methylpyridin-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2165872
• LogD (pH = 7.4): -1.1238006
• Log P: -1.1224763
• 摩尔折射率: 90.2467 cm^3
• 极化性: 36.2386 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.79
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2