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

• ChemBase编号: 622876
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H26N2O5S/c1-4-17(21)20-9-8-19(14-11-26(22,23)12-15(14)20)10-13-6-5-7-16(24-2)18(13)25-3/h5-7,14-15H,4,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QJMNSRXYSSXRRT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dimethoxybenzyl)-4-propionyloctahydrothieno[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): 0.12335221
• LogD (pH = 7.4): 0.15334466
• Log P: 0.15374076
• 摩尔折射率: 97.4175 cm^3
• 极化性: 39.277805 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5