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

• ChemBase编号: 861347
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)CCc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)CCc1ccccn1
• InChI: InChI=1S/C17H24N4O4S/c1-19(2)17(23)21-10-9-20(14-11-26(24,25)12-15(14)21)16(22)7-6-13-5-3-4-8-18-13/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BIBZFISLEDGRTH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[3-(pyridin-2-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[3-(pyridin-2-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[3-(2-pyridinyl)propanoyl]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): -1.7262324
• LogD (pH = 7.4): -1.6806879
• Log P: -1.6800727
• 摩尔折射率: 94.7351 cm^3
• 极化性: 37.88835 Å^3
• 极化表面积: 90.89 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: -0.43
• LOG S: -1.62
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3