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

• ChemBase编号: 679689
• 分子式: C18H24N2O6S
• 平均质量: 396.45796
• 单一同位素质量: 396.1355075
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)Cc2c(OC)cccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C18H24N2O6S/c1-25-10-18(22)20-8-7-19(14-11-27(23,24)12-15(14)20)17(21)9-13-5-3-4-6-16(13)26-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KOBYUIKCGQPSQD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2-methoxyphenyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2-methoxyphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(2-methoxyphenyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.27

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.766462
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2264844
• LogD (pH = 7.4): -1.2264843
• Log P: -1.2264843
• 摩尔折射率: 97.1613 cm^3
• 极化性: 39.04003 Å^3
• 极化表面积: 93.22 Å^2