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

• ChemBase编号: 519013
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c4c(oc3)ccc(c4)CC)CCN([C@@H]2C1)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H24N2O4S/c1-3-13-4-5-18-15(8-13)14(10-25-18)9-19(22)21-7-6-20(2)16-11-26(23,24)12-17(16)21/h4-5,8,10,16-17H,3,6-7,9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UIAZPCBFBJUPRD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-methyloctahydrothieno[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): 0.89278495
• LogD (pH = 7.4): 0.99407065
• Log P: 0.9955276
• 摩尔折射率: 98.4568 cm^3
• 极化性: 40.334686 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: 2.13
• LOG S: -3.76
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3