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

• ChemBase编号: 763639
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C)C1CC1
• InChI: InChI=1S/C15H20N4O4S/c1-9-13(17-8-16-9)15(21)19-5-4-18(14(20)10-2-3-10)11-6-24(22,23)7-12(11)19/h8,10-12H,2-7H2,1H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: QOKHTUWCHOHOJL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-methyl-3H-imidazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-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): -2.2922287
• LogD (pH = 7.4): -2.1642494
• Log P: -2.1621594
• 摩尔折射率: 85.0163 cm^3
• 极化性: 33.52546 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: -1.52
• LOG S: -1.78
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2