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

• ChemBase编号: 517991
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H28N2O4S/c1-3-24-16-6-4-15(5-7-16)12-20-9-8-19(10-11-23-2)17-13-25(21,22)14-18(17)20/h4-7,17-18H,3,8-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: XHZLISCJKKXJAH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-ethoxyphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-ethoxyphenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-ethoxybenzyl)-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.033958513
• LogD (pH = 7.4): 0.67066616
• Log P: 0.6938143
• 摩尔折射率: 97.8483 cm^3
• 极化性: 39.57082 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 0.54
• LOG S: -1.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6