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

• ChemBase编号: 730826
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCO)C)CCN[C@H]2C1
• Canonical SMILES: OCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C13H21N5O3S/c1-17(6-7-19)13-15-3-2-12(16-13)18-5-4-14-10-8-22(20,21)9-11(10)18/h2-3,10-11,14,19H,4-9H2,1H3/t10-,11+/m0/s1
• InChIKey: SWHLPZRURUAKIK-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574421
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.297373
• LogD (pH = 7.4): -1.1433873
• Log P: -0.9070727
• 摩尔折射率: 83.8289 cm^3
• 极化性: 32.34222 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: 0.15
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4