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

• ChemBase编号: 455128
• 分子式: C12H16N4O4S
• 平均质量: 312.34484
• 单一同位素质量: 312.08922601
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CO)C1
• Canonical SMILES: OCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C12H16N4O4S/c17-6-11(18)15-4-5-16(12-13-2-1-3-14-12)10-8-21(19,20)7-9(10)15/h1-3,9-10,17H,4-8H2/t9-,10+/m0/s1
• InChIKey: WVDXJGMXADAFAA-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-hydroxyacetyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-hydroxyacetyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.6300745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.128594
• LogD (pH = 7.4): -2.126801
• Log P: -2.126778
• 摩尔折射率: 74.0626 cm^3
• 极化性: 29.132664 Å^3
• 极化表面积: 103.7 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: -1.07
• LOG S: -1.87
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2