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

• ChemBase编号: 664905
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C16H23N5O3S/c1-3-19-4-5-20(14-10-25(23,24)9-13(14)19)8-12-7-16(22)21-15(17-12)6-11(2)18-21/h6-7,13-14,17H,3-5,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: HCWBEQOCOAZDBW-KGLIPLIRSA-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]pyrimidin-5-yl}methyl)-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]pyrimidin-5-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7350302
• LogD (pH = 7.4): -0.9452119
• Log P: -0.91533554
• 摩尔折射率: 96.2489 cm^3
• 极化性: 37.044037 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -0.21
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3