(3R)-1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 851404
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1C[C@@H](CC1)O)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN1CC[C@H](C1)O)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C23H26N2O3/c1-15-5-4-6-16(11-15)22-17(13-25-10-9-18(26)14-25)12-19-20(27-2)7-8-21(28-3)23(19)24-22/h4-8,11-12,18,26H,9-10,13-14H2,1-3H3/t18-/m1/s1
• InChIKey: JWJLVHJWRIHNHX-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50284386
• LogD (pH = 7.4): 2.1930568
• Log P: 3.5615516
• 摩尔折射率: 110.1127 cm^3
• 极化性: 45.38763 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: 3.14
• LOG S: -3.63
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5