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

• ChemBase编号: 498049
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C)N(C)C
• InChI: InChI=1S/C15H26N6O3S/c1-11(2)21-10-16-17-14(21)7-19-5-6-20(15(22)18(3)4)13-9-25(23,24)8-12(13)19/h10-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: PSERQYOPCCYYKR-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1280951
• LogD (pH = 7.4): -2.1263642
• Log P: -2.126342
• 摩尔折射率: 94.8964 cm^3
• 极化性: 36.814945 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.37
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3