(3S,4R)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 822740
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(c2nc3c(cc2CO)cccc3)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OCc1cc2ccccc2nc1N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H19N3O3/c24-12-15-9-14-3-1-2-4-18(14)22-19(15)23-10-16(17(11-23)20(25)26)13-5-7-21-8-6-13/h1-9,16-17,24H,10-12H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: SSYXTVKKDPRLPS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(hydroxymethyl)quinolin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9509122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53139514
• LogD (pH = 7.4): -0.8492917
• Log P: 0.5433725
• 摩尔折射率: 97.5739 cm^3
• 极化性: 38.211395 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: 0.2
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4