2-(1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase编号: 349325
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: n1c(c(CN2C(CCO)CCC2)cc2c1cc1c(c2)OCO1)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CCCN1Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN2O3/c24-18-5-3-15(4-6-18)23-17(13-26-8-1-2-19(26)7-9-27)10-16-11-21-22(29-14-28-21)12-20(16)25-23/h3-6,10-12,19,27H,1-2,7-9,13-14H2
• InChIKey: VRMRHWVIWUJSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-(1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-pyrrolidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.9241085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7875712
• LogD (pH = 7.4): 2.0877702
• Log P: 4.168073
• 摩尔折射率: 112.2268 cm^3
• 极化性: 46.53228 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.57
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5