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

• ChemBase编号: 489168
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1C[C@@H](CC1)O)c1cc(ccc1)C
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C22H22N2O3/c1-14-3-2-4-15(7-14)22-17(11-24-6-5-18(25)12-24)8-16-9-20-21(27-13-26-20)10-19(16)23-22/h2-4,7-10,18,25H,5-6,11-13H2,1H3/t18-/m1/s1
• InChIKey: WZNNELUNVQDULM-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33955944
• LogD (pH = 7.4): 1.9676131
• Log P: 3.5001276
• 摩尔折射率: 102.9532 cm^3
• 极化性: 42.78853 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.52
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3