(4aR,7aS)-1-(2-methoxyacetyl)-4-[(2-methylpyrimidin-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 639564
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C15H22N4O4S/c1-11-16-5-12(6-17-11)7-18-3-4-19(15(20)8-23-2)14-10-24(21,22)9-13(14)18/h5-6,13-14H,3-4,7-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZTBFPDGJQOGUPA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(2-methylpyrimidin-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(2-methylpyrimidin-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(2-methyl-5-pyrimidinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7805569
• LogD (pH = 7.4): -1.7689233
• Log P: -1.768773
• 摩尔折射率: 87.6063 cm^3
• 极化性: 34.96073 Å^3
• 极化表面积: 92.7 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: 7
• 质子供体: 0
• Log P: -1.84
• LOG S: -1.52
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4