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

• ChemBase编号: 552526
• 分子式: C13H17FN2O2
• 平均质量: 252.2846832
• 单一同位素质量: 252.12740601
• SMILES: N1(C[C@H]([C@@H](C1)C(C)C)C(=O)O)c1ncccc1F
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1ncccc1F)C
• InChI: InChI=1S/C13H17FN2O2/c1-8(2)9-6-16(7-10(9)13(17)18)12-11(14)4-3-5-15-12/h3-5,8-10H,6-7H2,1-2H3,(H,17,18)/t9-,10+/m0/s1
• InChIKey: VWCLDWAEUJANAG-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-fluoropyridin-2-yl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3-fluoro-2-pyridinyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.802516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0660582
• LogD (pH = 7.4): -0.60758805
• Log P: 1.8959184
• 摩尔折射率: 66.1077 cm^3
• 极化性: 24.81179 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.44
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3