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

• ChemBase编号: 337657
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1C[C@@H](CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN1CC[C@H](C1)O)OC
• InChI: InChI=1S/C23H26N2O4/c1-27-19-7-5-4-6-17(19)22-15(13-25-11-10-16(26)14-25)12-18-20(28-2)8-9-21(29-3)23(18)24-22/h4-9,12,16,26H,10-11,13-14H2,1-3H3/t16-/m1/s1
• InChIKey: LJHPGDSJNKKMFL-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.021751763
• LogD (pH = 7.4): 1.7743591
• Log P: 2.890459
• 摩尔折射率: 111.5347 cm^3
• 极化性: 46.110752 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.07
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 6