(4aS,7aR)-1-(1-methylcyclopropanecarbonyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 476848
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C17H24N2O4S/c1-12-3-4-13(23-12)9-18-7-8-19(16(20)17(2)5-6-17)15-11-24(21,22)10-14(15)18/h3-4,14-15H,5-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HSPWJJFHQGCPLZ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31197858
• LogD (pH = 7.4): 0.36346838
• Log P: 0.36416593
• 摩尔折射率: 89.305 cm^3
• 极化性: 35.835327 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.72
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3