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

• ChemBase编号: 319205
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c2ccccc2)ccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-2-22-11-12-23(21-16-26(24,25)15-20(21)22)14-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,20-21H,2,11-12,14-16H2,1H3/t20-,21+/m1/s1
• InChIKey: OIXZUOBQKYQGTO-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-[(3-phenylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-[(3-phenylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(biphenyl-3-ylmethyl)-4-ethyloctahydrothieno[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): 1.4060987
• LogD (pH = 7.4): 2.4806058
• Log P: 2.5456865
• 摩尔折射率: 105.4778 cm^3
• 极化性: 43.651455 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4