(3S,4S)-1-(3-fluoropyridin-2-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 379848
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: N1(C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)c1ncccc1F
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1ncccc1F
• InChI: InChI=1S/C15H14FN3O2/c16-12-4-3-7-18-14(12)19-8-10(11(9-19)15(20)21)13-5-1-2-6-17-13/h1-7,10-11H,8-9H2,(H,20,21)/t10-,11-/m1/s1
• InChIKey: JLVVRJYWRXMTOU-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.519231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14085357
• LogD (pH = 7.4): -1.3789636
• Log P: 0.51775235
• 摩尔折射率: 74.4213 cm^3
• 极化性: 27.980015 Å^3
• 极化表面积: 66.32 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: 1.04
• LOG S: -0.49
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3