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

• ChemBase编号: 492047
• 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(CCN2Cc1cc(c(cc1)OC)OC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H28N2O4S/c1-4-7-19-8-9-20(16-13-25(21,22)12-15(16)19)11-14-5-6-17(23-2)18(10-14)24-3/h5-6,10,15-16H,4,7-9,11-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ZYLITOAVZKCOJE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,4-dimethoxyphenyl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,4-dimethoxyphenyl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-dimethoxybenzyl)-4-propyloctahydrothieno[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): 0.003326332
• LogD (pH = 7.4): 1.0459715
• Log P: 1.1056409
• 摩尔折射率: 97.792 cm^3
• 极化性: 39.556164 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.86
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6