(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 586860
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)Cn1c(=O)cccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)Cn1ccccc1=O
• InChI: InChI=1S/C16H22N4O5S/c1-17(2)16(23)20-8-7-19(12-10-26(24,25)11-13(12)20)15(22)9-18-6-4-3-5-14(18)21/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: UPFUFSJEGTUTSS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-[2-(2-oxopyridin-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(2-oxo-1(2H)-pyridinyl)acetyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.219955
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.673358
• LogD (pH = 7.4): -2.6733577
• Log P: -2.6733577
• 摩尔折射率: 94.3758 cm^3
• 极化性: 36.630894 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.4
• LOG S: -2.1
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 2