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

• ChemBase编号: 712860
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCCOCC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCOCCC1
• InChI: InChI=1S/C15H23N5O3S/c21-24(22)10-12-13(11-24)20(6-4-16-12)14-2-3-17-15(18-14)19-5-1-8-23-9-7-19/h2-3,12-13,16H,1,4-11H2/t12-,13+/m0/s1
• InChIKey: RMHLUDAABYVTAM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(1,4-oxazepan-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): -2.7507846
• LogD (pH = 7.4): -0.60099363
• Log P: -0.3755114
• 摩尔折射率: 91.4765 cm^3
• 极化性: 35.356167 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: -0.39
• LOG S: -0.44
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2