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

• ChemBase编号: 843342
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1)N(C)C
• InChI: InChI=1S/C15H20N4O4S/c1-17(2)15(21)19-7-6-18(12-9-24(22,23)10-13(12)19)14(20)11-4-3-5-16-8-11/h3-5,8,12-13H,6-7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XCZWUYGVBSHTCS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(pyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-(3-pyridinylcarbonyl)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): -1.9836326
• LogD (pH = 7.4): -1.9787849
• Log P: -1.9787227
• 摩尔折射率: 86.5065 cm^3
• 极化性: 34.030273 Å^3
• 极化表面积: 90.89 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: -1.62
• LOG S: -1.7
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 1