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

• ChemBase编号: 594216
• 分子式: C15H22N6O4S
• 平均质量: 382.43798
• 单一同位素质量: 382.14232421
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C15H22N6O4S/c1-25-5-4-19-2-3-20(13-9-26(23,24)8-12(13)19)7-11-6-14(22)21-15(18-11)16-10-17-21/h6,10,12-13H,2-5,7-9H2,1H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: IBUYRQMZNQSHLS-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.419644
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.1287236
• LogD (pH = 7.4): -1.5578239
• Log P: -1.5420498
• 摩尔折射率: 97.3464 cm^3
• 极化性: 37.018734 Å^3
• 极化表面积: 109.66 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: 8
• 质子供体: 1
• Log P: -1.68
• LOG S: 0.42
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5