(4aS,7aR)-1-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 623456
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3c(c(ccc3)C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1cccc(c1C)C)C
• InChI: InChI=1S/C20H30N2O4S/c1-14(2)10-21-8-9-22(18-13-27(24,25)12-17(18)21)20(23)11-26-19-7-5-6-15(3)16(19)4/h5-7,14,17-18H,8-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: WLERLBDZHNABFK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,3-dimethylphenoxy)acetyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 16.516575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4056914
• LogD (pH = 7.4): 1.8230858
• Log P: 1.8321239
• 摩尔折射率: 105.0403 cm^3
• 极化性: 42.10025 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: 2.65
• LOG S: -4.34
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5