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

• ChemBase编号: 394305
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C16H26N4O3S/c1-4-6-12-9-13(18(3)17-12)16(21)20-8-7-19(5-2)14-10-24(22,23)11-15(14)20/h9,14-15H,4-8,10-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: DRRCRGXBIPAULW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23551641
• LogD (pH = 7.4): -0.12226022
• Log P: -0.12060741
• 摩尔折射率: 103.271 cm^3
• 极化性: 36.21663 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.68
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4