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

• ChemBase编号: 790618
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H24N2O5S/c1-18-3-4-19(14-11-25(20,21)10-13(14)18)9-12-7-16-17(8-15(12)22-2)24-6-5-23-16/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LDNORCVKXHAXRF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.66567564
• LogD (pH = 7.4): -0.11717161
• Log P: -0.10288563
• 摩尔折射率: 93.0136 cm^3
• 极化性: 37.699696 Å^3
• 极化表面积: 68.31 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: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -0.76
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3