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

• ChemBase编号: 323535
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H26N4O3S/c1-3-19-10-13(8-16-19)9-18-5-4-17(6-7-22-2)14-11-23(20,21)12-15(14)18/h8,10,14-15H,3-7,9,11-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QOFLOUDSZWQURE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -1.2853078
• LogD (pH = 7.4): -0.7350224
• Log P: -0.72065437
• 摩尔折射率: 100.2885 cm^3
• 极化性: 35.64912 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.43
• LOG S: 0.47
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6