(4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)acetyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 713848
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)OC)OC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H28N2O5S/c1-4-7-20-8-9-21(16-13-27(23,24)12-15(16)20)19(22)11-14-5-6-17(25-2)18(10-14)26-3/h5-6,10,15-16H,4,7-9,11-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: FLXYIYOVVHAQKY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,4-dimethoxyphenyl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3,4-dimethoxyphenyl)acetyl]-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): 0.11956445
• LogD (pH = 7.4): 0.43641087
• Log P: 0.44240198
• 摩尔折射率: 102.1725 cm^3
• 极化性: 41.112095 Å^3
• 极化表面积: 76.15 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: 1.49
• LOG S: -3.36
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6