(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 660441
• 分子式: C14H18N6O3S2
• 平均质量: 382.46112
• 单一同位素质量: 382.08818047
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)C)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: Cc1nnsc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C14H18N6O3S2/c1-9-13(24-18-17-9)14(21)20-3-2-19(5-10-4-15-8-16-10)11-6-25(22,23)7-12(11)20/h4,8,11-12H,2-3,5-7H2,1H3,(H,15,16)/t11-,12+/m1/s1
• InChIKey: MMKSIMIXUQPZGQ-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2129254
• LogD (pH = 7.4): -1.5892657
• Log P: -1.5617291
• 摩尔折射率: 91.6409 cm^3
• 极化性: 35.616386 Å^3
• 极化表面积: 112.15 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: 7
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.56
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 3