(4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 393969
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3n(ccc3)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H21N3O6S/c1-17-5-3-4-11(17)15(21)16(22)19-7-6-18(14(20)8-25-2)12-9-26(23,24)10-13(12)19/h3-5,12-13H,6-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: IQYSQYQCUPRMPK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

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): -1.9657583
• LogD (pH = 7.4): -1.9657583
• Log P: -1.9657583
• 摩尔折射率: 91.1212 cm^3
• 极化性: 36.133835 Å^3
• 极化表面积: 105.99 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: 6
• 质子供体: 0
• Log P: -2.52
• LOG S: -1.15
• 极化表面积: 105.99 Å^2
• 可自由旋转的化学键: 4