(4aR,7aS)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 623165
• 分子式: C13H22N6O3S
• 平均质量: 342.41718
• 单一同位素质量: 342.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]nc(n1)C)N(C)C
• InChI: InChI=1S/C13H22N6O3S/c1-9-14-12(16-15-9)6-18-4-5-19(13(20)17(2)3)11-8-23(21,22)7-10(11)18/h10-11H,4-8H2,1-3H3,(H,14,15,16)/t10-,11+/m0/s1
• InChIKey: LHOXRCXWLMNYIB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 8.532611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5784712
• LogD (pH = 7.4): -1.6072775
• Log P: -1.5772889
• 摩尔折射率: 85.1472 cm^3
• 极化性: 33.15617 Å^3
• 极化表面积: 102.5 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: 1
• Log P: -0.56
• LOG S: -2.53
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2