(4aR,7aS)-N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 510534
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2NCC1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C18H23N5O3S/c1-12-16(13-6-4-3-5-7-13)21-22(2)17(12)20-18(24)23-9-8-19-14-10-27(25,26)11-15(14)23/h3-7,14-15,19H,8-11H2,1-2H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: QQOMZOJSMJVHFD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7334385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.089753374
• LogD (pH = 7.4): 0.60956264
• Log P: 0.6323735
• 摩尔折射率: 113.0508 cm^3
• 极化性: 41.088383 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: 0.75
• LOG S: -2.68
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 2