(4aS,7aR)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 459431
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCOC)n(nc(c1)C)CC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C16H26N4O4S/c1-4-20-13(9-12(2)17-20)16(21)19-6-5-18(7-8-24-3)14-10-25(22,23)11-15(14)19/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: OZISGDCUDZFNMS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3778417
• LogD (pH = 7.4): -1.3135713
• Log P: -1.3126874
• 摩尔折射率: 105.0866 cm^3
• 极化性: 36.948975 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.81
• LOG S: -1.67
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5