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

• ChemBase编号: 524632
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCC)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: CCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O4S/c1-2-23-10-16(20)19-8-7-18(9-13-3-5-17-6-4-13)14-11-24(21,22)12-15(14)19/h3-6,14-15H,2,7-12H2,1H3/t14-,15+/m1/s1
• InChIKey: KAGVCDGKRPMJAV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.754124
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3266839
• LogD (pH = 7.4): -1.2672505
• Log P: -1.2664386
• 摩尔折射率: 88.9093 cm^3
• 极化性: 35.88382 Å^3
• 极化表面积: 79.81 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: -0.54
• LOG S: -1.33
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5