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

• ChemBase编号: 757973
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)CCc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1cccc(n1)C)N(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-13-5-4-6-14(18-13)7-8-20-9-10-21(17(22)19(2)3)16-12-25(23,24)11-15(16)20/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: BSYYNXMRFSRULO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[2-(6-methylpyridin-2-yl)ethyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[2-(6-methylpyridin-2-yl)ethyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[2-(6-methylpyridin-2-yl)ethyl]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): -1.1097245
• LogD (pH = 7.4): -0.88905656
• Log P: -0.8854636
• 摩尔折射率: 94.9461 cm^3
• 极化性: 38.000443 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.88
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3