(4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 791575
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(c4ncccn4)CC2)CS(=O)(=O)C3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-8-13(12(2)25-11)16(22)20-6-7-21(17-18-4-3-5-19-17)15-10-26(23,24)9-14(15)20/h3-5,8,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: TYNVAQDCZWBLTK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethyl-3-furoyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08219674
• LogD (pH = 7.4): 0.08398989
• Log P: 0.08401281
• 摩尔折射率: 95.8437 cm^3
• 极化性: 36.40004 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2