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

• ChemBase编号: 545436
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)O
• InChI: InChI=1S/C16H22N2O5S/c1-23-9-16(20)18-6-5-17(8-12-3-2-4-13(19)7-12)14-10-24(21,22)11-15(14)18/h2-4,7,14-15,19H,5-6,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: PZAUCBLKCGKCPU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.416081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74355483
• LogD (pH = 7.4): -0.71373147
• Log P: -0.7091394
• 摩尔折射率: 88.2985 cm^3
• 极化性: 35.55937 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.25
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4