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

• ChemBase编号: 671670
• 分子式: C16H22Cl2N2O2S
• 平均质量: 377.32908
• 单一同位素质量: 376.07790431
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(cc(c1)Cl)Cl)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H22Cl2N2O2S/c1-2-3-19-4-5-20(16-11-23(21,22)10-15(16)19)9-12-6-13(17)8-14(18)7-12/h6-8,15-16H,2-5,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: ZPQAKEWTZDGZDE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,5-dichlorophenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,5-dichlorophenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dichlorobenzyl)-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): 1.6160209
• LogD (pH = 7.4): 2.5808313
• Log P: 2.629073
• 摩尔折射率: 94.4752 cm^3
• 极化性: 38.2807 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: 2.61
• LOG S: -3.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4