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

• ChemBase编号: 732821
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C18H26N2O4S/c1-3-18(21)20-9-8-19(16-12-25(22,23)13-17(16)20)11-14-6-5-7-15(10-14)24-4-2/h5-7,10,16-17H,3-4,8-9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: DCJJKXMSCUFWEL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-ethoxyphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-ethoxyphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-ethoxybenzyl)-4-propionyloctahydrothieno[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): 0.59590256
• LogD (pH = 7.4): 0.6672304
• Log P: 0.66822
• 摩尔折射率: 95.7029 cm^3
• 极化性: 38.5727 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: 1.56
• LOG S: -3.2
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5