(4aR,7aS)-1-ethyl-4-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 327106
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C15H18N4O4S2/c1-2-17-3-4-18(12-9-25(22,23)8-11(12)17)13(20)10-7-16-15-19(14(10)21)5-6-24-15/h5-7,11-12H,2-4,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: KAXUBNRYLRWXPU-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0862216
• LogD (pH = 7.4): -0.9042078
• Log P: -0.90131515
• 摩尔折射率: 93.2461 cm^3
• 极化性: 37.013477 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.34
• LOG S: -1.3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 2