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

• ChemBase编号: 732758
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(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)c1ccc(s1)C
• InChI: InChI=1S/C18H22N2O4S2/c1-12-3-5-14(24-12)9-19-7-8-20(16-11-26(22,23)10-15(16)19)18(21)17-6-4-13(2)25-17/h3-6,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FMXFTMKOVCRINS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylthiophene-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylthiophene-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(5-methyl-2-furyl)methyl]-4-[(5-methyl-2-thienyl)carbonyl]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): 1.414079
• LogD (pH = 7.4): 1.4409189
• Log P: 1.441272
• 摩尔折射率: 100.0215 cm^3
• 极化性: 39.03689 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: 1.71
• LOG S: -3.54
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3