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

• ChemBase编号: 319358
• 分子式: C13H22N6O3S
• 平均质量: 342.41718
• 单一同位素质量: 342.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nnnc3C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C13H22N6O3S/c1-3-4-17-5-6-18(12-9-23(21,22)8-11(12)17)13(20)7-19-10(2)14-15-16-19/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: RBBHIULMFHWHQL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1752062
• LogD (pH = 7.4): -1.9043126
• Log P: -1.8994899
• 摩尔折射率: 95.9404 cm^3
• 极化性: 33.01044 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.24
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4