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

• ChemBase编号: 558145
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nn(c3)C)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C15H24N4O3S/c1-4-5-18-6-7-19(14-10-23(21,22)9-13(14)18)15(20)12-8-17(3)16-11(12)2/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: FOCCMUSBZMAAJW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,3-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-(1,3-dimethylpyrazole-4-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,3-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): -0.8691795
• LogD (pH = 7.4): -0.6664963
• Log P: -0.66319066
• 摩尔折射率: 98.6896 cm^3
• 极化性: 34.38465 Å^3
• 极化表面积: 75.51 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: 0
• Log P: -0.4
• LOG S: -2.65
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3