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

• ChemBase编号: 489856
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3c(n4nccc4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C16H19N5O3S/c22-16(20-9-7-17-13-10-25(23,24)11-15(13)20)19-12-4-1-2-5-14(12)21-8-3-6-18-21/h1-6,8,13,15,17H,7,9-11H2,(H,19,22)/t13-,15+/m0/s1
• InChIKey: FIISHVBEXSFXDW-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0675774
• LogD (pH = 7.4): -0.3682705
• Log P: -0.34545612
• 摩尔折射率: 93.4504 cm^3
• 极化性: 36.90857 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.1
• LOG S: -3.23
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 2