(4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 754131
• 分子式: C14H21N5O4S2
• 平均质量: 387.47764
• 单一同位素质量: 387.10349618
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C14H21N5O4S2/c1-15-13-16-9(6-24-13)12(20)18-4-5-19(14(21)17(2)3)11-8-25(22,23)7-10(11)18/h6,10-11H,4-5,7-8H2,1-3H3,(H,15,16)/t10-,11+/m0/s1
• InChIKey: BBRNPRGAUWTAEG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.207073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.559387
• LogD (pH = 7.4): -1.5593792
• Log P: -1.5593791
• 摩尔折射率: 93.1669 cm^3
• 极化性: 35.81343 Å^3
• 极化表面积: 102.92 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: -1.55
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 2