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

• ChemBase编号: 429514
• 分子式: C16H23ClN2O3S
• 平均质量: 358.88342
• 单一同位素质量: 358.11179129
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(Cl)cc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O3S/c1-22-9-8-18-6-7-19(10-13-2-4-14(17)5-3-13)16-12-23(20,21)11-15(16)18/h2-5,15-16H,6-12H2,1H3/t15-,16+/m1/s1
• InChIKey: GOHBIJBUKYKKMF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chlorobenzyl)-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): 0.47727314
• LogD (pH = 7.4): 1.0816445
• Log P: 1.0987222
• 摩尔折射率: 91.4413 cm^3
• 极化性: 37.09235 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: 0.69
• LOG S: -1.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5