(3S,4S)-4-(pyridin-2-yl)-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 383019
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: N1(C(=O)c2c3ncccc3ccc2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C20H17N3O3/c24-19(14-7-3-5-13-6-4-10-22-18(13)14)23-11-15(16(12-23)20(25)26)17-8-1-2-9-21-17/h1-10,15-16H,11-12H2,(H,25,26)/t15-,16-/m1/s1
• InChIKey: PMLTWOZOAKRSAI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-(quinolin-8-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8453765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.075622424
• LogD (pH = 7.4): -1.502857
• Log P: 0.7766254
• 摩尔折射率: 94.4128 cm^3
• 极化性: 37.460083 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.35
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3