(4aR,7aS)-1-ethyl-4-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 489680
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2n(c(=O)c1)cccc2O)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H22N4O4S/c1-2-19-6-7-20(14-11-26(24,25)10-13(14)19)9-12-8-16(23)21-5-3-4-15(22)17(21)18-12/h3-5,8,13-14,22H,2,6-7,9-11H2,1H3/t13-,14+/m1/s1
• InChIKey: CZNWGVCRHDVBLR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.309341
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6443453
• LogD (pH = 7.4): -0.89342964
• Log P: -0.86103034
• 摩尔折射率: 99.727 cm^3
• 极化性: 38.24276 Å^3
• 极化表面积: 93.52 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.03
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3