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

• ChemBase编号: 735204
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1C[C@@H](CC1)O)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN1CC[C@H](C1)O)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C22H23ClN2O3/c1-27-19-6-7-20(28-2)22-18(19)11-15(12-25-9-8-17(26)13-25)21(24-22)14-4-3-5-16(23)10-14/h3-7,10-11,17,26H,8-9,12-13H2,1-2H3/t17-/m1/s1
• InChIKey: NWJHTOXQNZGGQR-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67186797
• LogD (pH = 7.4): 2.3944566
• Log P: 3.652175
• 摩尔折射率: 109.8763 cm^3
• 极化性: 45.434593 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: 3.24
• LOG S: -3.87
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5