(4aR,7aS)-1-propyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 391096
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)c1ncccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H25N5O2S/c1-2-7-23-8-9-24(18-14-27(25,26)13-17(18)23)12-15-10-21-19(22-11-15)16-5-3-4-6-20-16/h3-6,10-11,17-18H,2,7-9,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: HIZSBNWTJBJZMD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propyl-4-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.06536307
• LogD (pH = 7.4): 0.9488741
• Log P: 0.9873986
• 摩尔折射率: 114.4121 cm^3
• 极化性: 42.108627 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.38
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5