(4aS,7aR)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 617564
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H24N2O4S/c1-19-6-7-20(16-12-25(21,22)11-15(16)19)9-13-8-14-4-3-5-17(23-2)18(14)24-10-13/h3-5,8,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: WZRXYZZCMCBMDE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyloctahydrothieno[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): -0.39055052
• LogD (pH = 7.4): 0.29548633
• Log P: 0.31739342
• 摩尔折射率: 96.6334 cm^3
• 极化性: 38.664753 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.85
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3