(3R)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 569810
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1C[C@@H](CC1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CC[C@H](C1)O
• InChI: InChI=1S/C22H24N2O2/c1-15-4-3-5-17-12-18(13-24-11-10-19(25)14-24)22(23-21(15)17)16-6-8-20(26-2)9-7-16/h3-9,12,19,25H,10-11,13-14H2,1-2H3/t19-/m1/s1
• InChIKey: XWLHUKNTZOMYQF-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5074975
• LogD (pH = 7.4): 2.09095
• Log P: 3.719223
• 摩尔折射率: 103.6495 cm^3
• 极化性: 42.907383 Å^3
• 极化表面积: 45.59 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: 2.75
• LOG S: -3.08
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4