(4aR,7aS)-4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 603124
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)N(C)C)CC2)CS(=O)(=O)C3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H25N5O4S/c1-5-21-11(2)12(8-17-21)15(22)19-6-7-20(16(23)18(3)4)14-10-26(24,25)9-13(14)19/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: KAIXDMOEBRUUPM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(1-ethyl-5-methyl-1H-pyrazole-4-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-ethyl-5-methylpyrazole-4-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-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): -1.7768651
• LogD (pH = 7.4): -1.7768215
• Log P: -1.776821
• 摩尔折射率: 107.4651 cm^3
• 极化性: 37.13296 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: -1.09
• LOG S: -2.38
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2