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

• ChemBase编号: 772952
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1c(OC)cccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OC
• InChI: InChI=1S/C17H24N2O5S/c1-23-10-17(20)19-8-7-18(14-11-25(21,22)12-15(14)19)9-13-5-3-4-6-16(13)24-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: IWPYELOADIEDRN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.60718995
• LogD (pH = 7.4): -0.56382716
• Log P: -0.56324536
• 摩尔折射率: 92.7808 cm^3
• 极化性: 37.459736 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5