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

• ChemBase编号: 691304
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(n4nccc4)ccc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H28N4O2S/c1-16(2)12-22-9-10-23(20-15-27(25,26)14-19(20)22)13-17-5-3-6-18(11-17)24-8-4-7-21-24/h3-8,11,16,19-20H,9-10,12-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: DFADCPILVGLLKC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-{[3-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-[3-(1H-pyrazol-1-yl)benzyl]octahydrothieno[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): 0.41983563
• LogD (pH = 7.4): 1.7425019
• Log P: 1.8717748
• 摩尔折射率: 107.6989 cm^3
• 极化性: 43.427277 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5