(2S,4R)-1-(2,6-dimethylquinoline-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 606247
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2c(nc3c(c2)cc(cc3)C)C)[C@H](C(=O)O)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C17H18N2O4/c1-9-3-4-14-11(5-9)6-13(10(2)18-14)16(21)19-8-12(20)7-15(19)17(22)23/h3-6,12,15,20H,7-8H2,1-2H3,(H,22,23)/t12-,15+/m1/s1
• InChIKey: NKJMQWXVDRZHOZ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,6-dimethylquinoline-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(2,6-dimethylquinoline-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: (2S*,4R*)-1-[(2,6-dimethylquinolin-3-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4176352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93970567
• LogD (pH = 7.4): -2.3392036
• Log P: 0.115860276
• 摩尔折射率: 83.1726 cm^3
• 极化性: 32.923725 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.67
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 2