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

• ChemBase编号: 640201
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CC(OCC4)(C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-16(2)11-20(7-8-24-16)15-18-4-3-14(19-15)21-6-5-17-12-9-25(22,23)10-13(12)21/h3-4,12-13,17H,5-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: QWXAESSQDDSRHC-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1012385
• LogD (pH = 7.4): 0.04435115
• Log P: 0.26168054
• 摩尔折射率: 95.6681 cm^3
• 极化性: 37.186317 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.09
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2