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

• ChemBase编号: 711423
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H24N4O3S/c1-14-10-17(23-7-3-6-20-23)5-4-16(14)11-21-8-9-22(15(2)24)19-13-27(25,26)12-18(19)21/h3-7,10,18-19H,8-9,11-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: VXINEYLJZPORQR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[2-methyl-4-(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): 0.12066358
• LogD (pH = 7.4): 0.36361587
• Log P: 0.36778733
• 摩尔折射率: 103.2671 cm^3
• 极化性: 41.200096 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: 0.94
• LOG S: -2.83
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3