(4aS,7aR)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 663204
• 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(CCN2Cc1c(=O)[nH]c2c(c1)cc(cc2C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H25N3O3S/c1-12-6-13(2)18-14(7-12)8-15(19(23)20-18)9-22-5-4-21(3)16-10-26(24,25)11-17(16)22/h6-8,16-17H,4-5,9-11H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: LQYCAFFYEUNCOR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6,8-dimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.025711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2547234
• LogD (pH = 7.4): 1.0448655
• Log P: 1.0745215
• 摩尔折射率: 104.2125 cm^3
• 极化性: 40.188114 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2