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

• ChemBase编号: 460430
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-12-4-5-14(17(8-12)23-3)9-18-6-7-19(13(2)20)16-11-24(21,22)10-15(16)18/h4-5,8,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: YNLGZCGXNMEPSK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[(2-methoxy-4-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[(2-methoxy-4-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(2-methoxy-4-methylbenzyl)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): 0.06421088
• LogD (pH = 7.4): 0.12348701
• Log P: 0.12429757
• 摩尔折射率: 91.3686 cm^3
• 极化性: 36.662346 Å^3
• 极化表面积: 66.92 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: 0.96
• LOG S: -2.59
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3