(4aR,7aS)-1-propyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 773995
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4nnn[nH]4)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H22N6O3S/c1-2-7-22-8-9-23(15-11-27(25,26)10-14(15)22)17(24)13-6-4-3-5-12(13)16-18-20-21-19-16/h3-6,14-15H,2,7-11H2,1H3,(H,18,19,20,21)/t14-,15+/m1/s1
• InChIKey: HIMVYSHCZJQAON-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propyl-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propyl-4-[2-(1H-tetrazol-5-yl)benzoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.0996637
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3660367
• LogD (pH = 7.4): -1.5474995
• Log P: -1.321643
• 摩尔折射率: 112.5569 cm^3
• 极化性: 39.378716 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.05
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4