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

• ChemBase编号: 452386
• 分子式: C16H23ClN2O2S
• 平均质量: 342.88402
• 单一同位素质量: 342.11687667
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2S/c1-2-7-18-8-9-19(10-13-3-5-14(17)6-4-13)16-12-22(20,21)11-15(16)18/h3-6,15-16H,2,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: VTIFVBUJPNXTNZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-chlorophenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chlorobenzyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92926675
• LogD (pH = 7.4): 1.9662693
• Log P: 2.0250282
• 摩尔折射率: 89.6704 cm^3
• 极化性: 36.379246 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4