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

• ChemBase编号: 434600
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(c(CN(C2CN(CC2)C)C)cc2c1cc1c(c2)OCO1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCC(C1)N(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H24ClN3O2/c1-26-8-7-19(13-26)27(2)12-17-9-16-10-21-22(29-14-28-21)11-20(16)25-23(17)15-3-5-18(24)6-4-15/h3-6,9-11,19H,7-8,12-14H2,1-2H3
• InChIKey: XSACZIAWSKHYCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5776108
• LogD (pH = 7.4): 1.988248
• Log P: 4.2994976
• 摩尔折射率: 114.4436 cm^3
• 极化性: 47.463318 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.93
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4