(4aS,7aR)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 327694
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-13(12(2)24-19-11)8-20-6-7-21(16-17-4-3-5-18-16)15-10-25(22,23)9-14(15)20/h3-5,14-15H,6-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KSVRDGZZIWSGEH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.11647413
• 摩尔折射率: 93.885 cm^3
• 极化性: 35.998383 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.1689635
• LogD (pH = 7.4): -0.11717574

Provided by Chembridge

• Log P: 0.71
• LOG S: -1.45
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0