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

• ChemBase编号: 733139
• 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(CCN2Cc1c(OCC)cccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OCC
• InChI: InChI=1S/C18H28N2O4S/c1-3-24-18-7-5-4-6-15(18)12-20-9-8-19(10-11-23-2)16-13-25(21,22)14-17(16)20/h4-7,16-17H,3,8-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GSBOUSKORCRLPF-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06589124
• LogD (pH = 7.4): 0.67640585
• Log P: 0.6938143
• 摩尔折射率: 97.8483 cm^3
• 极化性: 39.571056 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

Provided by Chembridge

• 质子受体: 6
• 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