N-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclopentanamine

• ChemBase编号: 586300
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNC1CCCC1
• InChI: InChI=1S/C22H21FN2O2/c23-17-7-5-14(6-8-17)22-16(12-24-18-3-1-2-4-18)9-15-10-20-21(27-13-26-20)11-19(15)25-22/h5-11,18,24H,1-4,12-13H2
• InChIKey: LVFKGNSDVRNZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclopentanamine
• 别名: N-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6145606
• LogD (pH = 7.4): 2.1610537
• Log P: 4.8429623
• 摩尔折射率: 100.388 cm^3
• 极化性: 41.86558 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.97
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4