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

• ChemBase编号: 371475
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c(nn(c1C)CC)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28N4O3S/c1-5-7-19-8-9-20(15-11-25(23,24)10-14(15)19)17(22)16-12(3)18-21(6-2)13(16)4/h14-15H,5-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: OMLAXFHMSIZQLJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-propyloctahydrothieno[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): -0.31786472
• LogD (pH = 7.4): -0.1102277
• Log P: -0.10682138
• 摩尔折射率: 108.5879 cm^3
• 极化性: 37.97201 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: 0.59
• LOG S: -2.39
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4