3-(2-methylphenyl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 444407
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC(C1)(O)c1ccccc1C)c(c(n2)C)C
• InChI: InChI=1S/C24H26N2O2/c1-15-9-10-21-19(13-15)22(17(3)18(4)25-21)23(27)26-12-11-24(28,14-26)20-8-6-5-7-16(20)2/h5-10,13,28H,11-12,14H2,1-4H3
• InChIKey: YKCRRZHBCXIMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-(2,3,6-trimethylquinoline-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.6597595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9949548
• LogD (pH = 7.4): 4.0067167
• Log P: 4.006869
• 摩尔折射率: 111.9273 cm^3
• 极化性: 43.710167 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.56
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2