(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(1H-pyrazole-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 622328
• 分子式: C13H19N5O4S
• 平均质量: 341.38606
• 单一同位素质量: 341.11577511
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1n[nH]cc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]cc1)N(C)C
• InChI: InChI=1S/C13H19N5O4S/c1-16(2)13(20)18-6-5-17(12(19)9-3-4-14-15-9)10-7-23(21,22)8-11(10)18/h3-4,10-11H,5-8H2,1-2H3,(H,14,15)/t10-,11+/m0/s1
• InChIKey: JMRJLWPOCKUQHL-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0710251
• LogD (pH = 7.4): -2.071577
• Log P: -2.071016
• 摩尔折射率: 81.9788 cm^3
• 极化性: 31.821936 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.55
• LOG S: -0.82
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 1