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

• ChemBase编号: 719266
• 分子式: C12H19N7O5S
• 平均质量: 373.38816
• 单一同位素质量: 373.11683774
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cn3c(nnn3)N)CCN2C(=O)COC)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C12H19N7O5S/c1-24-5-11(21)18-3-2-17(8-6-25(22,23)7-9(8)18)10(20)4-19-12(13)14-15-16-19/h8-9H,2-7H2,1H3,(H2,13,14,16)/t8-,9+/m0/s1
• InChIKey: FAUBUDOWVPKQFN-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.287754
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -3.9937887
• LogD (pH = 7.4): -3.993788
• Log P: -3.993788
• 摩尔折射率: 97.1254 cm^3
• 极化性: 32.990837 Å^3
• 极化表面积: 153.61 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: 8
• 质子供体: 1
• Log P: -3.16
• LOG S: -0.53
• 极化表面积: 153.61 Å^2
• 可自由旋转的化学键: 4