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

• ChemBase编号: 483103
• 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)c3ccc(Cn4nnnc4)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H22N6O3S/c1-2-21-7-8-23(16-11-27(25,26)10-15(16)21)17(24)14-5-3-13(4-6-14)9-22-12-18-19-20-22/h3-6,12,15-16H,2,7-11H2,1H3/t15-,16+/m1/s1
• InChIKey: MQAKUTJPKQWOGX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]octahydrothieno[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): -0.78033215
• LogD (pH = 7.4): -0.64306766
• Log P: -0.64100426
• 摩尔折射率: 112.7599 cm^3
• 极化性: 38.64493 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: -0.62
• LOG S: -2.83
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4