2-{3-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

• ChemBase编号: 512829
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(nc(cc2)C)c(ccc1c1cc(C2CN(CC(=O)O)CC2)ccn1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nccc(c1)C1CCN(C1)CC(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-14-3-4-18-17(5-6-20(28-2)22(18)24-14)19-11-15(7-9-23-19)16-8-10-25(12-16)13-21(26)27/h3-7,9,11,16H,8,10,12-13H2,1-2H3,(H,26,27)
• InChIKey: ROCJONFWYGDEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• IUPAC传统名: {3-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid
• 别名: {3-[2-(8-methoxy-2-methylquinolin-5-yl)pyridin-4-yl]pyrrolidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5493324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23577677
• LogD (pH = 7.4): -0.211971
• Log P: -0.21211442
• 摩尔折射率: 105.7636 cm^3
• 极化性: 43.58272 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.89
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5