(3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 854235
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H22N2O3/c1-14-7-6-10-17-18(11-15(2)24-21(14)17)22(26)25-12-19(20(13-25)23(27)28)16-8-4-3-5-9-16/h3-11,19-20H,12-13H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
• InChIKey: GNNGXGRIXNDMMU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,8-dimethylquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,8-dimethylquinolin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.314928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.013111
• LogD (pH = 7.4): 0.31060517
• Log P: 2.9961832
• 摩尔折射率: 106.6773 cm^3
• 极化性: 41.892704 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3