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

• ChemBase编号: 554743
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CN(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-11-13(12(2)19(5)17-11)8-20-6-7-21(16(22)18(3)4)15-10-25(23,24)9-14(15)20/h14-15H,6-10H2,1-5H3/t14-,15+/m0/s1
• InChIKey: VDDQEXWSPGRSFF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4314156
• LogD (pH = 7.4): -1.3598467
• Log P: -1.3588544
• 摩尔折射率: 106.9789 cm^3
• 极化性: 37.49392 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2