2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 818154
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: c1(c(c(ccc1NC(=O)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24F3N3O2/c19-12-5-6-13(17(21)16(12)20)23-15(25)10-22-11-18(26)7-3-9-24-8-2-1-4-14(18)24/h5-6,14,22,26H,1-4,7-11H2,(H,23,25)/t14-,18-/m1/s1
• InChIKey: NGHXKWDAJHQTNJ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.455215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6917331
• LogD (pH = 7.4): -0.57920545
• Log P: 1.6249058
• 摩尔折射率: 92.9289 cm^3
• 极化性: 34.983147 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.53
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5