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

• ChemBase编号: 619411
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(on1)C1CC1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1noc(n1)C1CC1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3S/c23-26(24)9-12-13(10-26)22(16-17-4-1-5-18-16)7-6-21(12)8-14-19-15(25-20-14)11-2-3-11/h1,4-5,11-13H,2-3,6-10H2/t12-,13+/m0/s1
• InChIKey: OFEAYWQVQHPGJJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.4291528
• LogD (pH = 7.4): 0.42990264
• Log P: 0.4299122
• 摩尔折射率: 94.6685 cm^3
• 极化性: 36.362064 Å^3
• 极化表面积: 105.32 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: 8
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.4
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 4