3-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 681130
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(CC1)(O)CO)c1cc(ccc1)C
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H26N2O2/c1-16-4-3-5-19(10-16)22-20(13-25-9-8-23(27,14-25)15-26)12-18-7-6-17(2)11-21(18)24-22/h3-7,10-12,26-27H,8-9,13-15H2,1-2H3
• InChIKey: WNADBZLQOZSXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.542503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.403394
• LogD (pH = 7.4): 1.9782684
• Log P: 3.6239822
• 摩尔折射率: 108.4094 cm^3
• 极化性: 44.614212 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4