(4aR,7aS)-1-acetyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 465390
• 分子式: C14H20N4O4S2
• 平均质量: 372.463
• 单一同位素质量: 372.09259714
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C)CC2)CS(=O)(=O)C3)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)C
• InChI: InChI=1S/C14H20N4O4S2/c1-8-12(23-14(15-3)16-8)13(20)18-5-4-17(9(2)19)10-6-24(21,22)7-11(10)18/h10-11H,4-7H2,1-3H3,(H,15,16)/t10-,11+/m1/s1
• InChIKey: JAUJQVBKZHRGED-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.834263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7954135
• LogD (pH = 7.4): -1.7952287
• Log P: -1.7952263
• 摩尔折射率: 89.4444 cm^3
• 极化性: 34.573895 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.44
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 2