(4aR,7aS)-1-(2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 522810
• 分子式: C16H24N6O4S
• 平均质量: 396.46456
• 单一同位素质量: 396.15797428
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCCN3C(=O)OCCC3)CCN[C@H]2C1
• Canonical SMILES: O=C1OCCCN1CCNc1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H24N6O4S/c23-16-21(6-1-9-26-16)7-4-19-15-18-3-2-14(20-15)22-8-5-17-12-10-27(24,25)11-13(12)22/h2-3,12-13,17H,1,4-11H2,(H,18,19,20)/t12-,13+/m0/s1
• InChIKey: YARLBYPTBGEWHW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-[2-({4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}amino)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 15.345753
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.5514615
• LogD (pH = 7.4): -1.3947912
• Log P: -1.0989716
• 摩尔折射率: 100.1121 cm^3
• 极化性: 38.473255 Å^3
• 极化表面积: 116.76 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: 7
• 质子供体: 2
• Log P: -1.8
• LOG S: -0.85
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 5