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

• ChemBase编号: 609715
• 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)c3c(=O)[nH]cnc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H16N6O4S/c22-13-10(6-16-9-19-13)14(23)20-4-5-21(15-17-2-1-3-18-15)12-8-26(24,25)7-11(12)20/h1-3,6,9,11-12H,4-5,7-8H2,(H,16,19,22)/t11-,12+/m0/s1
• InChIKey: KUTKKURXAWSKGO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-oxo-3H-pyrimidine-5-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}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153357
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.058626
• LogD (pH = 7.4): -2.0634701
• Log P: -2.0567236
• 摩尔折射率: 90.6502 cm^3
• 极化性: 35.023838 Å^3
• 极化表面积: 124.93 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: 7
• 质子供体: 1
• Log P: -2.28
• LOG S: -1.31
• 极化表面积: 129.22 Å^2
• 可自由旋转的化学键: 2