(4aS,7aR)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 714113
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H20N6O4S/c1-24-8-14-18-13(19-25-14)7-20-5-6-21(15-16-3-2-4-17-15)12-10-26(22,23)9-11(12)20/h2-4,11-12H,5-10H2,1H3/t11-,12+/m0/s1
• InChIKey: WRRSOOVSYBMWDH-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -0.515515
• LogD (pH = 7.4): -0.5148631
• Log P: -0.5148547
• 摩尔折射率: 93.7227 cm^3
• 极化性: 36.063084 Å^3
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.32
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 5