(4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 455280
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: n12c(=O)c(C(=O)N3[C@@H]4[C@@H](CS(=O)(=O)C4)N(CC3)CC)c[nH]c1cc(n2)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C16H21N5O4S/c1-3-19-4-5-20(13-9-26(24,25)8-12(13)19)15(22)11-7-17-14-6-10(2)18-21(14)16(11)23/h6-7,12-13,17H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SGRBKUBQJOOVEF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.880147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7365004
• LogD (pH = 7.4): -1.5546215
• Log P: -1.5515922
• 摩尔折射率: 94.8492 cm^3
• 极化性: 36.797523 Å^3
• 极化表面积: 104.61 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: -1.64
• LOG S: -1.88
• 极化表面积: 107.85 Å^2
• 可自由旋转的化学键: 2