(4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 632775
• 分子式: C15H16N6O4S
• 平均质量: 376.39034
• 单一同位素质量: 376.09537402
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H16N6O4S/c22-13-7-18-10(6-19-13)14(23)20-4-5-21(15-16-2-1-3-17-15)12-9-26(24,25)8-11(12)20/h1-3,6-7,11-12H,4-5,8-9H2,(H,19,22)/t11-,12+/m0/s1
• InChIKey: LHYGZDKRUXNXJR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.688837
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.2158014
• LogD (pH = 7.4): -1.2161753
• Log P: -1.2139577
• 摩尔折射率: 90.6395 cm^3
• 极化性: 34.90289 Å^3
• 极化表面积: 129.48 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: 8
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.99
• 极化表面积: 129.48 Å^2
• 可自由旋转的化学键: 2