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

• ChemBase编号: 582406
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H23N5O4S/c1-4-18-6-5-11(16-18)14(21)19-7-8-20(15(22)17(2)3)13-10-25(23,24)9-12(13)19/h5-6,12-13H,4,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LGNHVHSGRLEJBG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(1-ethyl-1H-pyrazole-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(1-ethylpyrazole-3-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-N,N-dimethylhexahydrothieno[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): -1.5905334
• LogD (pH = 7.4): -1.590532
• Log P: -1.590532
• 摩尔折射率: 101.9434 cm^3
• 极化性: 35.387287 Å^3
• 极化表面积: 95.82 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: -2.17
• LOG S: -1.35
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2