(4aS,7aR)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 846938
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H16N4O3S2/c1-15-2-3-17(11-8-22(19,20)7-10(11)15)12(18)9-6-16-4-5-21-13(16)14-9/h4-6,10-11H,2-3,7-8H2,1H3/t10-,11+/m1/s1
• InChIKey: HCUJDHJMCOYUCM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9583176
• LogD (pH = 7.4): -0.89674026
• Log P: -0.89589596
• 摩尔折射率: 93.0045 cm^3
• 极化性: 32.1023 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.15
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1