(4aS,7aR)-N,N-dimethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-sulfonamide

• ChemBase编号: 376961
• 分子式: C14H20N4O5S2
• 平均质量: 388.4624
• 单一同位素质量: 388.08751176
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)c3ncccc3)CC1)CS(=O)(=O)C2)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)N(C)C)c1ccccn1
• InChI: InChI=1S/C14H20N4O5S2/c1-16(2)25(22,23)18-8-7-17(12-9-24(20,21)10-13(12)18)14(19)11-5-3-4-6-15-11/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: IWFFVBXEVIHCSK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N,N-dimethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• IUPAC传统名: (4aS,7aR)-N,N-dimethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• 别名: (4aS*,7aR*)-N,N-dimethyl-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-sulfonamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2203588
• LogD (pH = 7.4): -2.2203426
• Log P: -2.2203424
• 摩尔折射率: 89.8335 cm^3
• 极化性: 36.737488 Å^3
• 极化表面积: 107.96 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: 6
• 质子供体: 0
• Log P: -2.96
• LOG S: -0.81
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 1