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

• ChemBase编号: 393157
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CCc1ccccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-23-11-17(20)19-10-9-18(8-7-14-5-3-2-4-6-14)15-12-24(21,22)13-16(15)19/h2-6,15-16H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: QYEPHENQNZETEE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766752
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33531806
• LogD (pH = 7.4): -0.12047199
• Log P: -0.116912894
• 摩尔折射率: 91.0726 cm^3
• 极化性: 36.681416 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5