(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 789084
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc2n(n1)cccn2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C17H24N6O2S/c1-13(2)4-7-21-8-9-22(15-12-26(24,25)11-14(15)21)10-16-19-17-18-5-3-6-23(17)20-16/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: GOMGNZSCSHGUTH-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3919087
• LogD (pH = 7.4): 0.79042673
• Log P: 0.7988347
• 摩尔折射率: 111.7688 cm^3
• 极化性: 39.169605 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.54
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4