(4aR,7aS)-1-acetyl-4-[2-(2,5-dimethylphenyl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 656512
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)Cc2c(ccc(c2)C)C)C1
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)C
• InChI: InChI=1S/C18H24N2O4S/c1-12-4-5-13(2)15(8-12)9-18(22)20-7-6-19(14(3)21)16-10-25(23,24)11-17(16)20/h4-5,8,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: IZZWQWUAGLIIPV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[2-(2,5-dimethylphenyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[2-(2,5-dimethylphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(2,5-dimethylphenyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13215108
• LogD (pH = 7.4): 0.13215126
• Log P: 0.13215126
• 摩尔折射率: 94.3271 cm^3
• 极化性: 37.446842 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2