(3S)-1-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 642056
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN1C[C@H](CC1)O)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(c1ccc(cc1)Cl)c(c2)CN1CC[C@@H](C1)O)OC
• InChI: InChI=1S/C22H23ClN2O3/c1-27-19-7-8-20(28-2)22-18(19)11-15(12-25-10-9-17(26)13-25)21(24-22)14-3-5-16(23)6-4-14/h3-8,11,17,26H,9-10,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: XLKJVXFLNNBHDT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[2-(4-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6632583
• LogD (pH = 7.4): 2.3828228
• Log P: 3.652175
• 摩尔折射率: 109.8763 cm^3
• 极化性: 45.434246 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: 3.25
• LOG S: -3.88
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5