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

• ChemBase编号: 853416
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(cc(cc2)OCC)cc1)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-25-16-6-7-17-14(10-16)4-5-15(20-17)11-22-9-8-21(2)18-12-26(23,24)13-19(18)22/h4-7,10,18-19H,3,8-9,11-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: LJFRIMOCSYRSNW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-ethoxyquinolin-2-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-ethoxyquinolin-2-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-ethoxy-2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42825773
• LogD (pH = 7.4): 0.9662233
• Log P: 0.97991633
• 摩尔折射率: 100.2039 cm^3
• 极化性: 41.79643 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4