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

• ChemBase编号: 775613
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C)C(C)C
• InChI: InChI=1S/C15H22N4O4S/c1-9(2)14(20)18-4-5-19(12-7-24(22,23)6-11(12)18)15(21)13-10(3)16-8-17-13/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: QXSLILPFBAULTG-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.912231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.828503
• LogD (pH = 7.4): -1.7005236
• Log P: -1.6984335
• 摩尔折射率: 86.8185 cm^3
• 极化性: 34.232327 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.23
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2