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

• ChemBase编号: 569571
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(ccc3)C)CCN([C@H]2C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H24N2O5S/c1-3-25-10-17(21)19-7-8-20(16-12-26(23,24)11-15(16)19)18(22)14-6-4-5-13(2)9-14/h4-6,9,15-16H,3,7-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PMANCLRYSCWUQB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.753834
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17874925
• LogD (pH = 7.4): -0.1787491
• Log P: -0.1787491
• 摩尔折射率: 96.4365 cm^3
• 极化性: 38.041077 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.21
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4