(4aS,7aR)-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 360027
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]c4c(c(=O)c3)cccc4)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N3O4S/c1-2-7-21-8-9-22(17-12-27(25,26)11-16(17)21)19(24)15-10-18(23)13-5-3-4-6-14(13)20-15/h3-6,10,16-17H,2,7-9,11-12H2,1H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: SLXIKUJDTJRYGH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-oxo-1H-quinoline-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.26558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6468357
• LogD (pH = 7.4): 0.6706736
• Log P: 0.7243068
• 摩尔折射率: 104.2045 cm^3
• 极化性: 39.976105 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.67
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3