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

• ChemBase编号: 557022
• 分子式: C12H19N5O4S2
• 平均质量: 361.44036
• 单一同位素质量: 361.08784611
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(c3ncccn3)CC1)CS(=O)(=O)C2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C12H19N5O4S2/c1-15(2)23(20,21)17-7-6-16(12-13-4-3-5-14-12)10-8-22(18,19)9-11(10)17/h3-5,10-11H,6-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: GJGZQLHGJOJSPO-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.8250079
• LogD (pH = 7.4): -1.8232162
• Log P: -1.8231933
• 摩尔折射率: 84.5295 cm^3
• 极化性: 34.139904 Å^3
• 极化表面积: 103.78 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: -1.44
• LOG S: -1.92
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 1