4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-6-fluoro-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 545232
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H23FN4O/c24-18-5-6-21-19(9-18)20(10-22(27-21)17-11-25-14-26-12-17)23(29)28-8-7-15-3-1-2-4-16(15)13-28/h5-6,9-12,14-16H,1-4,7-8,13H2/t15-,16-/m0/s1
• InChIKey: IHPJZMMTBNQIDU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-6-fluoro-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-6-fluoro-2-(pyrimidin-5-yl)quinoline
• 别名: 6-fluoro-4-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylcarbonyl]-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.608917
• LogD (pH = 7.4): 3.6089294
• Log P: 3.6089296
• 摩尔折射率: 109.058 cm^3
• 极化性: 43.718662 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.94
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2