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

• ChemBase编号: 653673
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)N(CC)CC)CCN2C(=O)c2nnccc2)C1
• Canonical SMILES: CCN(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnn1)CC
• InChI: InChI=1S/C16H23N5O4S/c1-3-19(4-2)16(23)21-9-8-20(13-10-26(24,25)11-14(13)21)15(22)12-6-5-7-17-18-12/h5-7,13-14H,3-4,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: UQJDXNXMYRULDS-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8590283
• LogD (pH = 7.4): -1.8590264
• Log P: -1.8590264
• 摩尔折射率: 95.495 cm^3
• 极化性: 36.853146 Å^3
• 极化表面积: 103.78 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: 6
• 质子供体: 0
• Log P: -1.43
• LOG S: -2.07
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 3