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

• ChemBase编号: 778661
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cc(c(cc1C)C)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C19H28N2O3S/c1-5-19(22)21-7-6-20(17-11-25(23,24)12-18(17)21)10-16-9-14(3)13(2)8-15(16)4/h8-9,17-18H,5-7,10-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: QMXMLPWTWNMBCS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-[(2,4,5-trimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-[(2,4,5-trimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-(2,4,5-trimethylbenzyl)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): 1.7369052
• LogD (pH = 7.4): 2.0046015
• Log P: 2.0093474
• 摩尔折射率: 99.6147 cm^3
• 极化性: 39.489502 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3