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

• ChemBase编号: 725855
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)C
• InChI: InChI=1S/C19H28N2O4S/c1-14(2)11-25-17-6-4-5-16(9-17)10-20-7-8-21(15(3)22)19-13-26(23,24)12-18(19)20/h4-6,9,14,18-19H,7-8,10-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: IKIGBNCJZKUVOL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[3-(2-methylpropoxy)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[3-(2-methylpropoxy)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(3-isobutoxybenzyl)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): 0.7761381
• LogD (pH = 7.4): 0.85408926
• Log P: 0.85517937
• 摩尔折射率: 100.0716 cm^3
• 极化性: 40.409264 Å^3
• 极化表面积: 66.92 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: 1.91
• LOG S: -3.6
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5