(4aS,7aR)-1-[(2,5-difluorophenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 692935
• 分子式: C16H22F2N2O3S
• 平均质量: 360.4192864
• 单一同位素质量: 360.13192001
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(ccc(c1)F)F)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C16H22F2N2O3S/c1-23-7-6-19-4-5-20(16-11-24(21,22)10-15(16)19)9-12-8-13(17)2-3-14(12)18/h2-3,8,15-16H,4-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: ARWJAHRQMCLJIC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,5-difluorophenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,5-difluorophenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-difluorobenzyl)-4-(2-methoxyethyl)octahydrothieno[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): 0.3316
• LogD (pH = 7.4): 0.7702988
• Log P: 0.78008145
• 摩尔折射率: 87.0693 cm^3
• 极化性: 34.643593 Å^3
• 极化表面积: 49.85 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: 0.26
• LOG S: -1.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5