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

• ChemBase编号: 548869
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1oc(cc1)C)C/C=C/CCC
• Canonical SMILES: CCC/C=C/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N2O3S/c1-3-4-5-6-9-19-10-11-20(12-16-8-7-15(2)23-16)18-14-24(21,22)13-17(18)19/h5-8,17-18H,3-4,9-14H2,1-2H3/b6-5+/t17-,18+/m0/s1
• InChIKey: XUHFCPBWGWNDCS-HQYUYXFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2E)-hex-2-en-1-yl]-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2E)-hex-2-en-1-yl]-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2E)-2-hexen-1-yl]-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): 1.2301087
• LogD (pH = 7.4): 1.7934904
• Log P: 1.8084832
• 摩尔折射率: 97.1718 cm^3
• 极化性: 38.42595 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.8
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6