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

• ChemBase编号: 413483
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(nn(c3)CCC)C)CCN[C@H]2C1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H22N4O3S/c1-3-5-17-7-11(10(2)16-17)14(19)18-6-4-15-12-8-22(20,21)9-13(12)18/h7,12-13,15H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XJEFDPXTVDOZRJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(3-methyl-1-propyl-1H-pyrazol-4-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: 1
• LogD (pH = 5.5): -1.7709572
• LogD (pH = 7.4): -1.06921
• Log P: -1.0462385
• 摩尔折射率: 93.3949 cm^3
• 极化性: 32.555027 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3