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

• ChemBase编号: 356249
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(nc2c(c1)cc(cc2)OC)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H23N3O4S/c1-20-5-6-21(17-11-26(23,24)10-16(17)20)9-13-7-12-8-14(25-2)3-4-15(12)19-18(13)22/h3-4,7-8,16-17H,5-6,9-11H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: IZGPUPHVYQNDHC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.886296
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12286692
• LogD (pH = 7.4): 0.7905056
• Log P: 0.8325287
• 摩尔折射率: 98.2719 cm^3
• 极化性: 40.562263 Å^3
• 极化表面积: 82.97 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: 1
• Log P: 0.17
• LOG S: -1.09
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3