(4aR,7aS)-N,N-dimethyl-4-(oxane-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 541242
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)C1CCOCC1
• InChI: InChI=1S/C15H25N3O5S/c1-16(2)15(20)18-6-5-17(12-9-24(21,22)10-13(12)18)14(19)11-3-7-23-8-4-11/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: BLGMWKIKMCIVDW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-(oxane-4-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-(oxane-4-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(tetrahydro-2H-pyran-4-ylcarbonyl)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): -2.1942203
• LogD (pH = 7.4): -2.1942189
• Log P: -2.1942189
• 摩尔折射率: 86.7436 cm^3
• 极化性: 34.75144 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.29
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 1