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

• ChemBase编号: 514219
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCOC)C)CCN[C@H]2C1
• Canonical SMILES: COCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H23N5O3S/c1-18(7-8-22-2)14-16-4-3-13(17-14)19-6-5-15-11-9-23(20,21)10-12(11)19/h3-4,11-12,15H,5-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: VPSXFEFUTOIUOD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.6542087
• LogD (pH = 7.4): -0.50023216
• Log P: -0.2639462
• 摩尔折射率: 88.5801 cm^3
• 极化性: 34.239983 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.49
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5