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

• ChemBase编号: 564870
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(cc1)OCC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H28N2O3S/c1-3-9-19-10-11-20(18-14-24(21,22)13-17(18)19)12-15-5-7-16(8-6-15)23-4-2/h5-8,17-18H,3-4,9-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: MUXOAZBNHIGZMX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-ethoxyphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-ethoxyphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-ethoxybenzyl)-4-propyloctahydrothieno[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): 0.46411186
• LogD (pH = 7.4): 1.5525243
• Log P: 1.6201202
• 摩尔折射率: 96.0774 cm^3
• 极化性: 38.86809 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6