(4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 665209
• 分子式: C17H23FN2O5S
• 平均质量: 386.4383232
• 单一同位素质量: 386.13117107
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C17H23FN2O5S/c1-24-9-17(21)20-6-5-19(14-10-26(22,23)11-15(14)20)8-12-7-13(18)3-4-16(12)25-2/h3-4,7,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: UZAJWXCESSOUMM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-fluoro-2-methoxybenzyl)-4-(methoxyacetyl)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): -0.43200958
• LogD (pH = 7.4): -0.42068967
• Log P: -0.42054343
• 摩尔折射率: 92.9972 cm^3
• 极化性: 37.20404 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: 0.47
• LOG S: -2.42
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5