(4aR,7aS)-1-(2-methoxyacetyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 690759
• 分子式: C16H22N2O6S2
• 平均质量: 402.48568
• 单一同位素质量: 402.09192843
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)COC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C16H22N2O6S2/c1-23-7-11-3-4-14(25-11)16(20)18-6-5-17(15(19)8-24-2)12-9-26(21,22)10-13(12)18/h3-4,12-13H,5-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: PUOKPCXUQKXJOS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1278809
• LogD (pH = 7.4): -1.1278809
• Log P: -1.1278809
• 摩尔折射率: 94.8878 cm^3
• 极化性: 37.626354 Å^3
• 极化表面积: 93.22 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: -1.01
• LOG S: -2.58
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5