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

• ChemBase编号: 636922
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n(ccn1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C
• InChI: InChI=1S/C14H22N4O4S/c1-16-4-3-15-13(16)7-17-5-6-18(14(19)8-22-2)12-10-23(20,21)9-11(12)17/h3-4,11-12H,5-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: IEBJIBUROJISKG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7822175
• LogD (pH = 7.4): -2.245323
• Log P: -2.2272017
• 摩尔折射率: 83.4961 cm^3
• 极化性: 33.57347 Å^3
• 极化表面积: 84.74 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: -0.84
• LOG S: -2.29
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4