(4aR,7aS)-1-(furan-2-ylmethyl)-4-[2-(2-methylphenyl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 414762
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(C)cccc3)CCN([C@@H]2C1)Cc1occc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccco1)Cc1ccccc1C
• InChI: InChI=1S/C20H24N2O4S/c1-15-5-2-3-6-16(15)11-20(23)22-9-8-21(12-17-7-4-10-26-17)18-13-27(24,25)14-19(18)22/h2-7,10,18-19H,8-9,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: ZRZCPXJOTNHKSQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(furan-2-ylmethyl)-4-[2-(2-methylphenyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(furan-2-ylmethyl)-4-[2-(2-methylphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-furylmethyl)-4-[(2-methylphenyl)acetyl]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): 1.1297246
• LogD (pH = 7.4): 1.1759332
• Log P: 1.1765553
• 摩尔折射率: 102.0182 cm^3
• 极化性: 40.593906 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.66
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4