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

• ChemBase编号: 602043
• 分子式: C18H30N2O3S
• 平均质量: 354.5074
• 单一同位素质量: 354.19771383
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1oc(cc1)C)CCC(C)(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(C)(C)C
• InChI: InChI=1S/C18H30N2O3S/c1-14-5-6-15(23-14)11-20-10-9-19(8-7-18(2,3)4)16-12-24(21,22)13-17(16)20/h5-6,16-17H,7-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: NEGHFGVVDUDQFA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,3-dimethylbutyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,3-dimethylbutyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,3-dimethylbutyl)-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): 0.32002202
• LogD (pH = 7.4): 1.598361
• Log P: 1.7124263
• 摩尔折射率: 96.0309 cm^3
• 极化性: 38.66922 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.71
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5