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

• ChemBase编号: 669812
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1C[C@@H](CC1)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN1CC[C@H](C1)O
• InChI: InChI=1S/C23H26N2O3/c1-15-5-4-6-16-11-18(13-25-10-9-19(26)14-25)23(24-22(15)16)17-7-8-20(27-2)21(12-17)28-3/h4-8,11-12,19,26H,9-10,13-14H2,1-3H3/t19-/m1/s1
• InChIKey: TZHOKEIDEPDOOC-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolinyl]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): 0.3923605
• LogD (pH = 7.4): 2.0133815
• Log P: 3.5615516
• 摩尔折射率: 110.1127 cm^3
• 极化性: 45.380917 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: 2.43
• LOG S: -3.03
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5