(4aR,7aS)-1-(2-methoxyacetyl)-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: 520247
• 分子式: C15H20N6O5S
• 平均质量: 396.4215
• 单一同位素质量: 396.12158877
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1[C@@H]2[C@H](N(C(=O)COC)CC1)CS(=O)(=O)C2
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C15H20N6O5S/c1-26-6-14(23)20-3-2-19(11-7-27(24,25)8-12(11)20)5-10-4-13(22)21-15(18-10)16-9-17-21/h4,9,11-12H,2-3,5-8H2,1H3,(H,16,17,18)/t11-,12+/m0/s1
• InChIKey: LTCGDVBHVOHDQX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-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-methoxyacetyl)-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-(methoxyacetyl)-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: 10.419628
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.448706
• LogD (pH = 7.4): -2.442777
• Log P: -2.4423015
• 摩尔折射率: 97.0275 cm^3
• 极化性: 36.798954 Å^3
• 极化表面积: 126.73 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: 8
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.25
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 4