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

• ChemBase编号: 563859
• 分子式: C18H25FN2O5S
• 平均质量: 400.4649032
• 单一同位素质量: 400.14682113
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CCCOc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O5S/c1-25-11-18(22)21-9-8-20(16-12-27(23,24)13-17(16)21)7-2-10-26-15-5-3-14(19)4-6-15/h3-6,16-17H,2,7-13H2,1H3/t16-,17+/m0/s1
• InChIKey: FNZUCACSOQQNRD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766752
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.41096312
• LogD (pH = 7.4): -0.28519988
• Log P: -0.28333592
• 摩尔折射率: 97.339 cm^3
• 极化性: 39.033367 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.14
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7