(4aS,7aR)-1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 834568
• 分子式: C15H24N4O4S2
• 平均质量: 388.50546
• 单一同位素质量: 388.12389727
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3oc(nn3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1nnc(o1)C)C
• InChI: InChI=1S/C15H24N4O4S2/c1-10(2)6-18-4-5-19(13-9-25(21,22)8-12(13)18)14(20)7-24-15-17-16-11(3)23-15/h10,12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MWDRATHGUGDCEY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 18.63693
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2096808
• LogD (pH = 7.4): -0.93629295
• Log P: -0.93140996
• 摩尔折射率: 96.2408 cm^3
• 极化性: 37.967045 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.58
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5