(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 399662
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc2n(n1)cccn2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nn2c(n1)nccc2)N(C)C
• InChI: InChI=1S/C15H21N7O3S/c1-19(2)15(23)21-7-6-20(11-9-26(24,25)10-12(11)21)8-13-17-14-16-4-3-5-22(14)18-13/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: OBENWXOFZBBWTI-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0331964
• LogD (pH = 7.4): -1.0328321
• Log P: -1.0328275
• 摩尔折射率: 105.3919 cm^3
• 极化性: 36.656868 Å^3
• 极化表面积: 104.01 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: 7
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.84
• 极化表面积: 104.01 Å^2
• 可自由旋转的化学键: 2