(4aS,7aR)-1-(cyclopropanesulfonyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 678266
• 分子式: C14H22N4O4S2
• 平均质量: 374.47888
• 单一同位素质量: 374.1082472
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(Cc3c(nc[nH]3)C)CC1)CS(=O)(=O)C2)C1CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C14H22N4O4S2/c1-10-12(16-9-15-10)6-17-4-5-18(24(21,22)11-2-3-11)14-8-23(19,20)7-13(14)17/h9,11,13-14H,2-8H2,1H3,(H,15,16)/t13-,14+/m1/s1
• InChIKey: IJNBPXPDMVEPFK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7948985
• LogD (pH = 7.4): -2.0784395
• Log P: -2.0335696
• 摩尔折射率: 88.3478 cm^3
• 极化性: 36.282005 Å^3
• 极化表面积: 103.44 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: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.49
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3