(4aS,7aR)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 837207
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4nn[nH]c4cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H19N5O3S/c1-2-19-5-6-20(14-9-24(22,23)8-13(14)19)15(21)10-3-4-11-12(7-10)17-18-16-11/h3-4,7,13-14H,2,5-6,8-9H2,1H3,(H,16,17,18)/t13-,14+/m1/s1
• InChIKey: RVXFWLJPSSQKHH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.204078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5338667
• LogD (pH = 7.4): -0.48028463
• Log P: -0.41690692
• 摩尔折射率: 88.6708 cm^3
• 极化性: 35.61666 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2