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

• ChemBase编号: 792122
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)C(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-10(2)14(19)18-4-3-17(6-11-5-15-9-16-11)12-7-22(20,21)8-13(12)18/h5,9-10,12-13H,3-4,6-8H2,1-2H3,(H,15,16)/t12-,13+/m0/s1
• InChIKey: CQUBDMYKYCNFMW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-imidazol-4-ylmethyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6768862
• LogD (pH = 7.4): -1.0525231
• Log P: -1.0249286
• 摩尔折射率: 81.4982 cm^3
• 极化性: 32.914043 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.1
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3