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

• ChemBase编号: 777496
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(nn(c1)CCC)C)CCOC
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCOC)C
• InChI: InChI=1S/C17H30N4O3S/c1-4-5-21-11-15(14(2)18-21)10-20-7-6-19(8-9-24-3)16-12-25(22,23)13-17(16)20/h11,16-17H,4-10,12-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YPPKQQYJXWEAOA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]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): -0.6686713
• LogD (pH = 7.4): -0.08285879
• Log P: -0.06676182
• 摩尔折射率: 109.404 cm^3
• 极化性: 39.24094 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -0.52
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7